2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]indole-6-carboxylic acid

C27H31ClN2O3 — CID 6480893

IUPAC2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]indole-6-carboxylic acid
SMILESCC(C)N(C)C(=O)Cn1c(-c2ccc(Cl)cc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C27H31ClN2O3/c1-17(2)29(3)24(31)16-30-23-15-20(27(32)33)11-14-22(23)25(18-7-5-4-6-8-18)26(30)19-9-12-21(28)13-10-19/h9-15,17-18H,4-8,16H2,1-3H3,(H,32,33)
InChIKeySXRHCXFOKLFMGE-UHFFFAOYSA-N
MW467.01 g/mol
LogP6.57
Rot. Bonds6

About 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]indole-6-carboxylic acid

2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]indole-6-carboxylic acid (PubChem CID 6480893) has the molecular formula C27H31ClN2O3 and a molecular weight of 467.01 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]indole-6-carboxylic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]indole-6-carboxylic acid
PubChem CID6480893
Molecular FormulaC27H31ClN2O3
Molecular Weight467.01 g/mol
Exact Mass466.20
IUPAC Name2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]indole-6-carboxylic acid
SMILESCC(C)N(C)C(=O)Cn1c(-c2ccc(Cl)cc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C27H31ClN2O3/c1-17(2)29(3)24(31)16-30-23-15-20(27(32)33)11-14-22(23)25(18-7-5-4-6-8-18)26(30)19-9-12-21(28)13-10-19/h9-15,17-18H,4-8,16H2,1-3H3,(H,32,33)
InChIKeySXRHCXFOKLFMGE-UHFFFAOYSA-N
XLogP6.57
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.01
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]indole-6-carboxylic acid?
The IUPAC name of 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]indole-6-carboxylic acid (CID 6480893) is 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]indole-6-carboxylic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]indole-6-carboxylic acid?
The canonical SMILES for 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]indole-6-carboxylic acid is CC(C)N(C)C(=O)Cn1c(-c2ccc(Cl)cc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21.
What is the InChIKey of 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]indole-6-carboxylic acid?
The InChIKey is SXRHCXFOKLFMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN2O3/c1-17(2)29(3)24(31)16-30-23-15-20(27(32)33)11-14-22(23)25(18-7-5-4-6-8-18)26(30)19-9-12-21(28)13-10-19/h9-15,17-18H,4-8,16H2,1-3H3,(H,32,33).
What are the key properties of 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]indole-6-carboxylic acid?
2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]indole-6-carboxylic acid has a molecular weight of 467.01 g/mol, XLogP of 6.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]indole-6-carboxylic acid is sourced from PubChem (CID 6480893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).