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

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

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Related Compounds

3-cyclopentyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-2-phenylindole-6-carboxylic acid
CID 11156284
2-(4-chlorophenyl)-3-cyclohexyl-1-[2-oxo-2-(4-pentan-3-ylpiperazin-1-yl)ethyl]indole-6-carboxylic acid
CID 102184979
3-cyclohexyl-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-2-phenylindole-6-carboxylic acid
CID 69441984
methyl 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate
CID 11248662
3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-thiophen-3-ylindole-6-carboxylic acid
CID 10026886
3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid
CID 11534840
3-cyclohexyl-2-(furan-3-yl)-1-[2-[4-(2-hydroxyethyl)piperidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid
CID 46232504
3-cyclohexyl-1-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid
CID 11387694
3-cyclohexyl-1-[2-(ethenylamino)-2-oxoethyl]-2-phenylindole-6-carboxylic acid
CID 11211801
1-(2-amino-2-oxoethyl)-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid
CID 46232957
3-cyclohexyl-1-[2-oxo-2-(prop-2-enylamino)ethyl]-2-phenylindole-6-carboxylic acid
CID 58923486
1-benzyl-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid
CID 46232750

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).