3-[3-(3-Methylphenoxy)propyl]-1H-indole-2-carboxylicacid | C₁₉H₁₈NO₃ | MD Topology | NMR | X-Ray

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Molecule Type	heteromolecule
Residue Name (RNME)	H433
Formula	C₁₉H₁₈NO₃
IUPAC InChI Key	BVRYQMWOWBGBNT-UHFFFAOYSA-N
IUPAC InChI	InChI=1S/C19H19NO3/c1-13-6-4-7-14(12-13)23-11-5-9-16-15-8-2-3-10-17(15)20-18(16)19(21)22/h2-4,6-8,10,12,20H,5,9,11H2,1H3,(H,21,22)
IUPAC Name
Common Name	3-[3-(3-Methylphenoxy)propyl]-1H-indole-2-carboxylicacid
Canonical SMILES (Daylight)	Cc1cccc(c1)OCCCc1c([nH]c2c1cccc2)C(=O)O
Number of atoms	41
Net Charge	-1
Forcefield	multiple
Molecule ID	326474
ChemSpider ID	29394852
Visibility	Public
Molecule Tags

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Processing Stage		Template	Semi-Empirical QM (QM0)	DFT QM (QM1)	DFT Hessian QM (QM2)
Calculation		None	Energy Minization	Energy Minization	Hessian
Level of Theory		None	Semi-Empirical / SCF	DFT (B3LYP/6-31G*)	DFT (B3LYP/6-31G*)
Default Size Limit (Atoms)		2000	500	50	40
Content of MD Topology
Charges Derived From		None	MOPAC	Merz-Singh-Kollman	Merz-Singh-Kollman
Geometry		User Provided	Optimized	Optimized	Optimized
Non-Bonded Interactions	Bonds	Rule Based: Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.			Hessian Based: Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.
	Angles
	Dihedrals

Current Processing State	Completed
Total Processing Time	3 days, 3:58:43 (hh:mm:ss)

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