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

C28H32ClN3O3 — CID 6480899

IUPAC2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-6-carboxylic acid
SMILESCN1CCN(C(=O)Cn2c(-c3ccc(Cl)cc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)CC1
InChIInChI=1S/C28H32ClN3O3/c1-30-13-15-31(16-14-30)25(33)18-32-24-17-21(28(34)35)9-12-23(24)26(19-5-3-2-4-6-19)27(32)20-7-10-22(29)11-8-20/h7-12,17,19H,2-6,13-16,18H2,1H3,(H,34,35)
InChIKeyLPHHBWPOGXWTGT-UHFFFAOYSA-N
MW494.04 g/mol
LogP5.48
Rot. Bonds5

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

2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-6-carboxylic acid (PubChem CID 6480899) has the molecular formula C28H32ClN3O3 and a molecular weight of 494.04 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-6-carboxylic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-6-carboxylic acid
PubChem CID6480899
Molecular FormulaC28H32ClN3O3
Molecular Weight494.04 g/mol
Exact Mass493.21
IUPAC Name2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-6-carboxylic acid
SMILESCN1CCN(C(=O)Cn2c(-c3ccc(Cl)cc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)CC1
InChIInChI=1S/C28H32ClN3O3/c1-30-13-15-31(16-14-30)25(33)18-32-24-17-21(28(34)35)9-12-23(24)26(19-5-3-2-4-6-19)27(32)20-7-10-22(29)11-8-20/h7-12,17,19H,2-6,13-16,18H2,1H3,(H,34,35)
InChIKeyLPHHBWPOGXWTGT-UHFFFAOYSA-N
XLogP5.48
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.04
LogP ≤ 55.48
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-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-6-carboxylic acid?
The IUPAC name of 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-6-carboxylic acid (CID 6480899) is 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-6-carboxylic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-6-carboxylic acid?
The canonical SMILES for 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-6-carboxylic acid is CN1CCN(C(=O)Cn2c(-c3ccc(Cl)cc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)CC1.
What is the InChIKey of 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-6-carboxylic acid?
The InChIKey is LPHHBWPOGXWTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O3/c1-30-13-15-31(16-14-30)25(33)18-32-24-17-21(28(34)35)9-12-23(24)26(19-5-3-2-4-6-19)27(32)20-7-10-22(29)11-8-20/h7-12,17,19H,2-6,13-16,18H2,1H3,(H,34,35).
What are the key properties of 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-6-carboxylic acid?
2-(4-chlorophenyl)-3-cyclohexyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-6-carboxylic acid has a molecular weight of 494.04 g/mol, XLogP of 5.48, 5 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-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-6-carboxylic acid is sourced from PubChem (CID 6480899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).