2-(2-chlorophenyl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid

C25H27ClN2O3 — CID 5275445

IUPAC2-(2-chlorophenyl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid
SMILESCN(C)C(=O)Cn1c(-c2ccccc2Cl)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C25H27ClN2O3/c1-27(2)22(29)15-28-21-14-17(25(30)31)12-13-19(21)23(16-8-4-3-5-9-16)24(28)18-10-6-7-11-20(18)26/h6-7,10-14,16H,3-5,8-9,15H2,1-2H3,(H,30,31)
InChIKeyYRKLWUFLMYGEPW-UHFFFAOYSA-N
MW438.96 g/mol
LogP5.80
Rot. Bonds5

About 2-(2-chlorophenyl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid

2-(2-chlorophenyl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid (PubChem CID 5275445) has the molecular formula C25H27ClN2O3 and a molecular weight of 438.96 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid.

Molecular Properties

Compound Name2-(2-chlorophenyl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid
PubChem CID5275445
Molecular FormulaC25H27ClN2O3
Molecular Weight438.96 g/mol
Exact Mass438.17
IUPAC Name2-(2-chlorophenyl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid
SMILESCN(C)C(=O)Cn1c(-c2ccccc2Cl)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C25H27ClN2O3/c1-27(2)22(29)15-28-21-14-17(25(30)31)12-13-19(21)23(16-8-4-3-5-9-16)24(28)18-10-6-7-11-20(18)26/h6-7,10-14,16H,3-5,8-9,15H2,1-2H3,(H,30,31)
InChIKeyYRKLWUFLMYGEPW-UHFFFAOYSA-N
XLogP5.80
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.96
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2-chlorophenyl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid with MolForge

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Related Compounds

3-Cyclohexyl-1-(2-morpholin-4-YL-2-oxoethyl)-2-phenyl-1H-indole-6-carboxylic acid
CID 4369534
2-chloranyl-4-[2-[[(6-chloranyl-1~{H}-indol-2-yl)carbonyl-methyl-amino]methyl]-5-fluoranyl-phenyl]benzoic acid
CID 155907493
2-(4-Chloro-phenyl)-3-cyclohexyl-1-dimethylcarbamoylmethyl-1H-indole-6-carboxylic acid
CID 5275447
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-(3-fluoro-phenyl)-1H-indole-6-carboxylic acid
CID 5275448
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-p-tolyl-1H-indole-6-carboxylic acid
CID 5275449
4-[3-chloro-5-fluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]benzoic acid
CID 149762693
3-Cyclohexyl-1-methyl-2-phenyl-indole-6-carboxylic acid
CID 514257
3-Cyclohexyl-1-methyl-2-(2-pyridyl)indole-6-carboxylic acid
CID 514262
1-Benzyl-3-cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid
CID 5275440
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-phenyl-1H-indole-6-carboxylic acid
CID 5275444
2-(3-Chloro-phenyl)-3-cyclohexyl-1-dimethylcarbamoylmethyl-1H-indole-6-carboxylic acid
CID 5275446
3-Cyclohexyl-1-[(cyclopropylmethyl-carbamoyl)-methyl]-2-phenyl-1H-indole-6-carboxylic acid
CID 6480886

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid?
The IUPAC name of 2-(2-chlorophenyl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid (CID 5275445) is 2-(2-chlorophenyl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid.
What is the SMILES notation for 2-(2-chlorophenyl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid?
The canonical SMILES for 2-(2-chlorophenyl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid is CN(C)C(=O)Cn1c(-c2ccccc2Cl)c(C2CCCCC2)c2ccc(C(=O)O)cc21.
What is the InChIKey of 2-(2-chlorophenyl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid?
The InChIKey is YRKLWUFLMYGEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O3/c1-27(2)22(29)15-28-21-14-17(25(30)31)12-13-19(21)23(16-8-4-3-5-9-16)24(28)18-10-6-7-11-20(18)26/h6-7,10-14,16H,3-5,8-9,15H2,1-2H3,(H,30,31).
What are the key properties of 2-(2-chlorophenyl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid?
2-(2-chlorophenyl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid has a molecular weight of 438.96 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid is sourced from PubChem (CID 5275445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).