2-(4-chlorophenyl)-3-cyclohexyl-1-[2-oxo-2-(3-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid

C32H38ClN3O3 — CID 11307345

IUPAC2-(4-chlorophenyl)-3-cyclohexyl-1-[2-oxo-2-(3-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c(-c3ccc(Cl)cc3)n(CC(=O)N3CCCC(N4CCCC4)C3)c2c1
InChIInChI=1S/C32H38ClN3O3/c33-25-13-10-23(11-14-25)31-30(22-7-2-1-3-8-22)27-15-12-24(32(38)39)19-28(27)36(31)21-29(37)35-18-6-9-26(20-35)34-16-4-5-17-34/h10-15,19,22,26H,1-9,16-18,20-21H2,(H,38,39)
InChIKeyHFWSKYBDLOUCQQ-UHFFFAOYSA-N
MW548.13 g/mol
LogP6.79
Rot. Bonds6

About 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-oxo-2-(3-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid

2-(4-chlorophenyl)-3-cyclohexyl-1-[2-oxo-2-(3-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid (PubChem CID 11307345) has the molecular formula C32H38ClN3O3 and a molecular weight of 548.13 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-oxo-2-(3-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-cyclohexyl-1-[2-oxo-2-(3-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid
PubChem CID11307345
Molecular FormulaC32H38ClN3O3
Molecular Weight548.13 g/mol
Exact Mass547.26
IUPAC Name2-(4-chlorophenyl)-3-cyclohexyl-1-[2-oxo-2-(3-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c(-c3ccc(Cl)cc3)n(CC(=O)N3CCCC(N4CCCC4)C3)c2c1
InChIInChI=1S/C32H38ClN3O3/c33-25-13-10-23(11-14-25)31-30(22-7-2-1-3-8-22)27-15-12-24(32(38)39)19-28(27)36(31)21-29(37)35-18-6-9-26(20-35)34-16-4-5-17-34/h10-15,19,22,26H,1-9,16-18,20-21H2,(H,38,39)
InChIKeyHFWSKYBDLOUCQQ-UHFFFAOYSA-N
XLogP6.79
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.13
LogP ≤ 56.79
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-oxo-2-(3-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid?
The IUPAC name of 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-oxo-2-(3-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid (CID 11307345) is 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-oxo-2-(3-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-oxo-2-(3-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid?
The canonical SMILES for 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-oxo-2-(3-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccc(Cl)cc3)n(CC(=O)N3CCCC(N4CCCC4)C3)c2c1.
What is the InChIKey of 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-oxo-2-(3-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid?
The InChIKey is HFWSKYBDLOUCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN3O3/c33-25-13-10-23(11-14-25)31-30(22-7-2-1-3-8-22)27-15-12-24(32(38)39)19-28(27)36(31)21-29(37)35-18-6-9-26(20-35)34-16-4-5-17-34/h10-15,19,22,26H,1-9,16-18,20-21H2,(H,38,39).
What are the key properties of 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-oxo-2-(3-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid?
2-(4-chlorophenyl)-3-cyclohexyl-1-[2-oxo-2-(3-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid has a molecular weight of 548.13 g/mol, XLogP of 6.79, 6 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-oxo-2-(3-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid is sourced from PubChem (CID 11307345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).