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

C31H38ClN3O3 — CID 6480900

IUPAC2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]indole-6-carboxylic acid
SMILESCN1CCCC(CN(C)C(=O)Cn2c(-c3ccc(Cl)cc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)C1
InChIInChI=1S/C31H38ClN3O3/c1-33-16-6-7-21(18-33)19-34(2)28(36)20-35-27-17-24(31(37)38)12-15-26(27)29(22-8-4-3-5-9-22)30(35)23-10-13-25(32)14-11-23/h10-15,17,21-22H,3-9,16,18-20H2,1-2H3,(H,37,38)
InChIKeyHUIRYPIBXDIZJQ-UHFFFAOYSA-N
MW536.12 g/mol
LogP6.51
Rot. Bonds7

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

2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]indole-6-carboxylic acid (PubChem CID 6480900) has the molecular formula C31H38ClN3O3 and a molecular weight of 536.12 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]indole-6-carboxylic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]indole-6-carboxylic acid
PubChem CID6480900
Molecular FormulaC31H38ClN3O3
Molecular Weight536.12 g/mol
Exact Mass535.26
IUPAC Name2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]indole-6-carboxylic acid
SMILESCN1CCCC(CN(C)C(=O)Cn2c(-c3ccc(Cl)cc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)C1
InChIInChI=1S/C31H38ClN3O3/c1-33-16-6-7-21(18-33)19-34(2)28(36)20-35-27-17-24(31(37)38)12-15-26(27)29(22-8-4-3-5-9-22)30(35)23-10-13-25(32)14-11-23/h10-15,17,21-22H,3-9,16,18-20H2,1-2H3,(H,37,38)
InChIKeyHUIRYPIBXDIZJQ-UHFFFAOYSA-N
XLogP6.51
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.12
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]indole-6-carboxylic acid?
The IUPAC name of 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]indole-6-carboxylic acid (CID 6480900) is 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]indole-6-carboxylic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]indole-6-carboxylic acid?
The canonical SMILES for 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]indole-6-carboxylic acid is CN1CCCC(CN(C)C(=O)Cn2c(-c3ccc(Cl)cc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)C1.
What is the InChIKey of 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]indole-6-carboxylic acid?
The InChIKey is HUIRYPIBXDIZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN3O3/c1-33-16-6-7-21(18-33)19-34(2)28(36)20-35-27-17-24(31(37)38)12-15-26(27)29(22-8-4-3-5-9-22)30(35)23-10-13-25(32)14-11-23/h10-15,17,21-22H,3-9,16,18-20H2,1-2H3,(H,37,38).
What are the key properties of 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]indole-6-carboxylic acid?
2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]indole-6-carboxylic acid has a molecular weight of 536.12 g/mol, XLogP of 6.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-2-oxoethyl]indole-6-carboxylic acid is sourced from PubChem (CID 6480900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).