1-(benzenesulfonyl)-3-cyclohexyl-2-phenylindole-6-carboxylic acid

C27H25NO4S — CID 5275441

IUPAC1-(benzenesulfonyl)-3-cyclohexyl-2-phenylindole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c(-c3ccccc3)n(S(=O)(=O)c3ccccc3)c2c1
InChIInChI=1S/C27H25NO4S/c29-27(30)21-16-17-23-24(18-21)28(33(31,32)22-14-8-3-9-15-22)26(20-12-6-2-7-13-20)25(23)19-10-4-1-5-11-19/h2-3,6-9,12-19H,1,4-5,10-11H2,(H,29,30)
InChIKeyITHMQOQUXFOUON-UHFFFAOYSA-N
MW459.57 g/mol
LogP6.29
Rot. Bonds5

About 1-(benzenesulfonyl)-3-cyclohexyl-2-phenylindole-6-carboxylic acid

1-(benzenesulfonyl)-3-cyclohexyl-2-phenylindole-6-carboxylic acid (PubChem CID 5275441) has the molecular formula C27H25NO4S and a molecular weight of 459.57 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-cyclohexyl-2-phenylindole-6-carboxylic acid.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-cyclohexyl-2-phenylindole-6-carboxylic acid
PubChem CID5275441
Molecular FormulaC27H25NO4S
Molecular Weight459.57 g/mol
Exact Mass459.15
IUPAC Name1-(benzenesulfonyl)-3-cyclohexyl-2-phenylindole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c(-c3ccccc3)n(S(=O)(=O)c3ccccc3)c2c1
InChIInChI=1S/C27H25NO4S/c29-27(30)21-16-17-23-24(18-21)28(33(31,32)22-14-8-3-9-15-22)26(20-12-6-2-7-13-20)25(23)19-10-4-1-5-11-19/h2-3,6-9,12-19H,1,4-5,10-11H2,(H,29,30)
InChIKeyITHMQOQUXFOUON-UHFFFAOYSA-N
XLogP6.29
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-cyclohexyl-2-phenylindole-6-carboxylic acid?
The IUPAC name of 1-(benzenesulfonyl)-3-cyclohexyl-2-phenylindole-6-carboxylic acid (CID 5275441) is 1-(benzenesulfonyl)-3-cyclohexyl-2-phenylindole-6-carboxylic acid.
What is the SMILES notation for 1-(benzenesulfonyl)-3-cyclohexyl-2-phenylindole-6-carboxylic acid?
The canonical SMILES for 1-(benzenesulfonyl)-3-cyclohexyl-2-phenylindole-6-carboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccccc3)n(S(=O)(=O)c3ccccc3)c2c1.
What is the InChIKey of 1-(benzenesulfonyl)-3-cyclohexyl-2-phenylindole-6-carboxylic acid?
The InChIKey is ITHMQOQUXFOUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO4S/c29-27(30)21-16-17-23-24(18-21)28(33(31,32)22-14-8-3-9-15-22)26(20-12-6-2-7-13-20)25(23)19-10-4-1-5-11-19/h2-3,6-9,12-19H,1,4-5,10-11H2,(H,29,30).
What are the key properties of 1-(benzenesulfonyl)-3-cyclohexyl-2-phenylindole-6-carboxylic acid?
1-(benzenesulfonyl)-3-cyclohexyl-2-phenylindole-6-carboxylic acid has a molecular weight of 459.57 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-cyclohexyl-2-phenylindole-6-carboxylic acid is sourced from PubChem (CID 5275441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).