3-cyclohexyl-1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-5-carboxylic acid

C28H33N3O5S — CID 6480905

IUPAC3-cyclohexyl-1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-5-carboxylic acid
SMILESCS(=O)(=O)N1CCN(C(=O)Cn2c(-c3ccccc3)c(C3CCCCC3)c3cc(C(=O)O)ccc32)CC1
InChIInChI=1S/C28H33N3O5S/c1-37(35,36)30-16-14-29(15-17-30)25(32)19-31-24-13-12-22(28(33)34)18-23(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)
InChIKeyGZQGYBFSSBVAFA-UHFFFAOYSA-N
MW523.66 g/mol
LogP4.16
Rot. Bonds6

About 3-cyclohexyl-1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-5-carboxylic acid

3-cyclohexyl-1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-5-carboxylic acid (PubChem CID 6480905) 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-5-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-5-carboxylic acid
PubChem CID6480905
Molecular FormulaC28H33N3O5S
Molecular Weight523.66 g/mol
Exact Mass523.21
IUPAC Name3-cyclohexyl-1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-5-carboxylic acid
SMILESCS(=O)(=O)N1CCN(C(=O)Cn2c(-c3ccccc3)c(C3CCCCC3)c3cc(C(=O)O)ccc32)CC1
InChIInChI=1S/C28H33N3O5S/c1-37(35,36)30-16-14-29(15-17-30)25(32)19-31-24-13-12-22(28(33)34)18-23(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)
InChIKeyGZQGYBFSSBVAFA-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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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-5-carboxylic acid?
The IUPAC name of 3-cyclohexyl-1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-5-carboxylic acid (CID 6480905) is 3-cyclohexyl-1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-5-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-5-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-5-carboxylic acid is CS(=O)(=O)N1CCN(C(=O)Cn2c(-c3ccccc3)c(C3CCCCC3)c3cc(C(=O)O)ccc32)CC1.
What is the InChIKey of 3-cyclohexyl-1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-5-carboxylic acid?
The InChIKey is GZQGYBFSSBVAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5S/c1-37(35,36)30-16-14-29(15-17-30)25(32)19-31-24-13-12-22(28(33)34)18-23(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-5-carboxylic acid?
3-cyclohexyl-1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-2-phenylindole-5-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-5-carboxylic acid is sourced from PubChem (CID 6480905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).