3-cyclohexyl-1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid

C28H33N3O5S — CID 6480889

IUPAC3-cyclohexyl-1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid
SMILESCS(=O)(=O)N1CCN(C(=O)Cn2c(-c3ccccc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)CC1
InChIInChI=1S/C28H33N3O5S/c1-37(35,36)30-16-14-29(15-17-30)25(32)19-31-24-18-22(28(33)34)12-13-23(24)26(20-8-4-2-5-9-20)27(31)21-10-6-3-7-11-21/h3,6-7,10-13,18,20H,2,4-5,8-9,14-17,19H2,1H3,(H,33,34)
InChIKeyCINUYJKAROEXOH-UHFFFAOYSA-N
MW523.66 g/mol
LogP4.16
Rot. Bonds6

About 3-cyclohexyl-1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid

3-cyclohexyl-1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid (PubChem CID 6480889) has the molecular formula C28H33N3O5S and a molecular weight of 523.66 g/mol. Its IUPAC name is 3-cyclohexyl-1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid
PubChem CID6480889
Molecular FormulaC28H33N3O5S
Molecular Weight523.66 g/mol
Exact Mass523.21
IUPAC Name3-cyclohexyl-1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid
SMILESCS(=O)(=O)N1CCN(C(=O)Cn2c(-c3ccccc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)CC1
InChIInChI=1S/C28H33N3O5S/c1-37(35,36)30-16-14-29(15-17-30)25(32)19-31-24-18-22(28(33)34)12-13-23(24)26(20-8-4-2-5-9-20)27(31)21-10-6-3-7-11-21/h3,6-7,10-13,18,20H,2,4-5,8-9,14-17,19H2,1H3,(H,33,34)
InChIKeyCINUYJKAROEXOH-UHFFFAOYSA-N
XLogP4.16
TPSA99.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.66
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Nintedanib carboxylic acid
CID 135461425
3-Cyclohexyl-1-(2-morpholin-4-YL-2-oxoethyl)-2-phenyl-1H-indole-6-carboxylic acid
CID 4369534
Nintedanib esylate
CID 135476717
2-(4-Chloro-phenyl)-3-cyclohexyl-1-dimethylcarbamoylmethyl-1H-indole-6-carboxylic acid
CID 5275447
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-(3-fluoro-phenyl)-1H-indole-6-carboxylic acid
CID 5275448
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-p-tolyl-1H-indole-6-carboxylic acid
CID 5275449
3-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide
CID 135399982
3-Cyclohexyl-1-methyl-2-phenyl-indole-6-carboxylic acid
CID 514257
3-Cyclohexyl-1-methyl-2-(2-pyridyl)indole-6-carboxylic acid
CID 514262
1-Benzyl-3-cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid
CID 5275440
1-(Benzenesulfonyl)-3-cyclohexyl-2-phenyl-indole-6-carboxylic acid
CID 5275441
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-phenyl-1H-indole-6-carboxylic acid
CID 5275444

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid (CID 6480889) is 3-cyclohexyl-1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid is CS(=O)(=O)N1CCN(C(=O)Cn2c(-c3ccccc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)CC1.
What is the InChIKey of 3-cyclohexyl-1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid?
The InChIKey is CINUYJKAROEXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5S/c1-37(35,36)30-16-14-29(15-17-30)25(32)19-31-24-18-22(28(33)34)12-13-23(24)26(20-8-4-2-5-9-20)27(31)21-10-6-3-7-11-21/h3,6-7,10-13,18,20H,2,4-5,8-9,14-17,19H2,1H3,(H,33,34).
What are the key properties of 3-cyclohexyl-1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid?
3-cyclohexyl-1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid has a molecular weight of 523.66 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-6-carboxylic acid is sourced from PubChem (CID 6480889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).