1-[[4-[bis(2-methylpropyl)amino]-2-methoxyphenyl]methyl]-5-chloro-3-(2-chlorophenyl)-3-methylindol-2-one

C31H36Cl2N2O2 — CID 15521775

IUPAC1-[[4-[bis(2-methylpropyl)amino]-2-methoxyphenyl]methyl]-5-chloro-3-(2-chlorophenyl)-3-methylindol-2-one
SMILESCOc1cc(N(CC(C)C)CC(C)C)ccc1CN1C(=O)C(C)(c2ccccc2Cl)c2cc(Cl)ccc21
InChIInChI=1S/C31H36Cl2N2O2/c1-20(2)17-34(18-21(3)4)24-13-11-22(29(16-24)37-6)19-35-28-14-12-23(32)15-26(28)31(5,30(35)36)25-9-7-8-10-27(25)33/h7-16,20-21H,17-19H2,1-6H3
InChIKeyGEZZLCWSKHHNLA-UHFFFAOYSA-N
MW539.55 g/mol
LogP7.97
Rot. Bonds9

About 1-[[4-[bis(2-methylpropyl)amino]-2-methoxyphenyl]methyl]-5-chloro-3-(2-chlorophenyl)-3-methylindol-2-one

1-[[4-[bis(2-methylpropyl)amino]-2-methoxyphenyl]methyl]-5-chloro-3-(2-chlorophenyl)-3-methylindol-2-one (PubChem CID 15521775) has the molecular formula C31H36Cl2N2O2 and a molecular weight of 539.55 g/mol. Its IUPAC name is 1-[[4-[bis(2-methylpropyl)amino]-2-methoxyphenyl]methyl]-5-chloro-3-(2-chlorophenyl)-3-methylindol-2-one.

Molecular Properties

Compound Name1-[[4-[bis(2-methylpropyl)amino]-2-methoxyphenyl]methyl]-5-chloro-3-(2-chlorophenyl)-3-methylindol-2-one
PubChem CID15521775
Molecular FormulaC31H36Cl2N2O2
Molecular Weight539.55 g/mol
Exact Mass538.22
IUPAC Name1-[[4-[bis(2-methylpropyl)amino]-2-methoxyphenyl]methyl]-5-chloro-3-(2-chlorophenyl)-3-methylindol-2-one
SMILESCOc1cc(N(CC(C)C)CC(C)C)ccc1CN1C(=O)C(C)(c2ccccc2Cl)c2cc(Cl)ccc21
InChIInChI=1S/C31H36Cl2N2O2/c1-20(2)17-34(18-21(3)4)24-13-11-22(29(16-24)37-6)19-35-28-14-12-23(32)15-26(28)31(5,30(35)36)25-9-7-8-10-27(25)33/h7-16,20-21H,17-19H2,1-6H3
InChIKeyGEZZLCWSKHHNLA-UHFFFAOYSA-N
XLogP7.97
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.55
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-3-[2-chloro-5-(2-methoxyethoxymethyl)phenyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-methylindol-2-one
CID 10208686
4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]-N-ethyl-N-(2-hydroxyethyl)benzamide
CID 18752949
4-chloro-3-[1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]-N,N-diethylbenzamide
CID 18753022
4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]-N-ethyl-N-(2-pyridin-2-ylethyl)benzamide;hydrochloride
CID 18752965
1-acetyl-N-[4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]phenyl]-N-methylpyrrolidine-2-carboxamide
CID 18752943
N-[4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]phenyl]pyridine-3-carboxamide
CID 10303164
4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]-N-cyclohexylbenzamide
CID 18752941
5-chloro-3-[2-chloro-5-(2-morpholin-4-ylethoxymethyl)phenyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-methylindol-2-one
CID 10303809
5-chloro-3-[2-chloro-5-[(2R)-2-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]phenyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-methylindol-2-one
CID 20610854
tert-butyl N-[5-[[5-chloro-3-(2-chlorophenyl)-1-[[4-(dimethylcarbamoyl)-2-methoxyphenyl]methyl]-2-oxoindol-3-yl]amino]pentyl]carbamate
CID 19076435
4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]-N-ethyl-N-[[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridin-1-ium-3-yl]methyl]benzamide
CID 68820181
4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]-N-ethyl-N-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridin-1-ium-3-yl]methyl]benzamide
CID 11664964

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[bis(2-methylpropyl)amino]-2-methoxyphenyl]methyl]-5-chloro-3-(2-chlorophenyl)-3-methylindol-2-one?
The IUPAC name of 1-[[4-[bis(2-methylpropyl)amino]-2-methoxyphenyl]methyl]-5-chloro-3-(2-chlorophenyl)-3-methylindol-2-one (CID 15521775) is 1-[[4-[bis(2-methylpropyl)amino]-2-methoxyphenyl]methyl]-5-chloro-3-(2-chlorophenyl)-3-methylindol-2-one.
What is the SMILES notation for 1-[[4-[bis(2-methylpropyl)amino]-2-methoxyphenyl]methyl]-5-chloro-3-(2-chlorophenyl)-3-methylindol-2-one?
The canonical SMILES for 1-[[4-[bis(2-methylpropyl)amino]-2-methoxyphenyl]methyl]-5-chloro-3-(2-chlorophenyl)-3-methylindol-2-one is COc1cc(N(CC(C)C)CC(C)C)ccc1CN1C(=O)C(C)(c2ccccc2Cl)c2cc(Cl)ccc21.
What is the InChIKey of 1-[[4-[bis(2-methylpropyl)amino]-2-methoxyphenyl]methyl]-5-chloro-3-(2-chlorophenyl)-3-methylindol-2-one?
The InChIKey is GEZZLCWSKHHNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36Cl2N2O2/c1-20(2)17-34(18-21(3)4)24-13-11-22(29(16-24)37-6)19-35-28-14-12-23(32)15-26(28)31(5,30(35)36)25-9-7-8-10-27(25)33/h7-16,20-21H,17-19H2,1-6H3.
What are the key properties of 1-[[4-[bis(2-methylpropyl)amino]-2-methoxyphenyl]methyl]-5-chloro-3-(2-chlorophenyl)-3-methylindol-2-one?
1-[[4-[bis(2-methylpropyl)amino]-2-methoxyphenyl]methyl]-5-chloro-3-(2-chlorophenyl)-3-methylindol-2-one has a molecular weight of 539.55 g/mol, XLogP of 7.97, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[bis(2-methylpropyl)amino]-2-methoxyphenyl]methyl]-5-chloro-3-(2-chlorophenyl)-3-methylindol-2-one is sourced from PubChem (CID 15521775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).