2-[(2S,3R)-2-(4-methoxybenzoyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-1-phenylethanone

C31H27NO5S — CID 132916667

IUPAC2-[(2S,3R)-2-(4-methoxybenzoyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-1-phenylethanone
SMILESCOc1ccc(C(=O)[C@@H]2[C@H](CC(=O)c3ccccc3)c3ccccc3N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H27NO5S/c1-21-12-18-25(19-13-21)38(35,36)32-28-11-7-6-10-26(28)27(20-29(33)22-8-4-3-5-9-22)30(32)31(34)23-14-16-24(37-2)17-15-23/h3-19,27,30H,20H2,1-2H3/t27-,30+/m1/s1
InChIKeyIXXNMMGDFLRMBY-OFSOJUDTSA-N
MW525.63 g/mol
LogP5.82
Rot. Bonds8

About 2-[(2S,3R)-2-(4-methoxybenzoyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-1-phenylethanone

2-[(2S,3R)-2-(4-methoxybenzoyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-1-phenylethanone (PubChem CID 132916667) has the molecular formula C31H27NO5S and a molecular weight of 525.63 g/mol. Its IUPAC name is 2-[(2S,3R)-2-(4-methoxybenzoyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(2S,3R)-2-(4-methoxybenzoyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-1-phenylethanone
PubChem CID132916667
Molecular FormulaC31H27NO5S
Molecular Weight525.63 g/mol
Exact Mass525.16
IUPAC Name2-[(2S,3R)-2-(4-methoxybenzoyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-1-phenylethanone
SMILESCOc1ccc(C(=O)[C@@H]2[C@H](CC(=O)c3ccccc3)c3ccccc3N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H27NO5S/c1-21-12-18-25(19-13-21)38(35,36)32-28-11-7-6-10-26(28)27(20-29(33)22-8-4-3-5-9-22)30(32)31(34)23-14-16-24(37-2)17-15-23/h3-19,27,30H,20H2,1-2H3/t27-,30+/m1/s1
InChIKeyIXXNMMGDFLRMBY-OFSOJUDTSA-N
XLogP5.82
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.63
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(2S,3R)-2-(4-methoxybenzoyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-1-phenylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-2-(4-methoxybenzoyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-1-phenylethanone?
The IUPAC name of 2-[(2S,3R)-2-(4-methoxybenzoyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-1-phenylethanone (CID 132916667) is 2-[(2S,3R)-2-(4-methoxybenzoyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-1-phenylethanone.
What is the SMILES notation for 2-[(2S,3R)-2-(4-methoxybenzoyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-1-phenylethanone?
The canonical SMILES for 2-[(2S,3R)-2-(4-methoxybenzoyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-1-phenylethanone is COc1ccc(C(=O)[C@@H]2[C@H](CC(=O)c3ccccc3)c3ccccc3N2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[(2S,3R)-2-(4-methoxybenzoyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-1-phenylethanone?
The InChIKey is IXXNMMGDFLRMBY-OFSOJUDTSA-N. The full InChI is InChI=1S/C31H27NO5S/c1-21-12-18-25(19-13-21)38(35,36)32-28-11-7-6-10-26(28)27(20-29(33)22-8-4-3-5-9-22)30(32)31(34)23-14-16-24(37-2)17-15-23/h3-19,27,30H,20H2,1-2H3/t27-,30+/m1/s1.
What are the key properties of 2-[(2S,3R)-2-(4-methoxybenzoyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-1-phenylethanone?
2-[(2S,3R)-2-(4-methoxybenzoyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-1-phenylethanone has a molecular weight of 525.63 g/mol, XLogP of 5.82, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-2-(4-methoxybenzoyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-1-phenylethanone is sourced from PubChem (CID 132916667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).