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

C36H29NO4S — CID 132916669

IUPAC2-[(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-phenylbenzoyl)-2,3-dihydroindol-3-yl]-1-phenylethanone
SMILESCc1ccc(S(=O)(=O)N2c3ccccc3[C@@H](CC(=O)c3ccccc3)[C@H]2C(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C36H29NO4S/c1-25-16-22-30(23-17-25)42(40,41)37-33-15-9-8-14-31(33)32(24-34(38)28-12-6-3-7-13-28)35(37)36(39)29-20-18-27(19-21-29)26-10-4-2-5-11-26/h2-23,32,35H,24H2,1H3/t32-,35+/m1/s1
InChIKeySKLYLOUHNYGVNB-LDNVYYCDSA-N
MW571.70 g/mol
LogP7.48
Rot. Bonds8

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

2-[(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-phenylbenzoyl)-2,3-dihydroindol-3-yl]-1-phenylethanone (PubChem CID 132916669) has the molecular formula C36H29NO4S and a molecular weight of 571.70 g/mol. Its IUPAC name is 2-[(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-phenylbenzoyl)-2,3-dihydroindol-3-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-phenylbenzoyl)-2,3-dihydroindol-3-yl]-1-phenylethanone
PubChem CID132916669
Molecular FormulaC36H29NO4S
Molecular Weight571.70 g/mol
Exact Mass571.18
IUPAC Name2-[(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-phenylbenzoyl)-2,3-dihydroindol-3-yl]-1-phenylethanone
SMILESCc1ccc(S(=O)(=O)N2c3ccccc3[C@@H](CC(=O)c3ccccc3)[C@H]2C(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C36H29NO4S/c1-25-16-22-30(23-17-25)42(40,41)37-33-15-9-8-14-31(33)32(24-34(38)28-12-6-3-7-13-28)35(37)36(39)29-20-18-27(19-21-29)26-10-4-2-5-11-26/h2-23,32,35H,24H2,1H3/t32-,35+/m1/s1
InChIKeySKLYLOUHNYGVNB-LDNVYYCDSA-N
XLogP7.48
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.70
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[(2S,3R)-2-(4-methoxybenzoyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-1-phenylethanone
CID 132916667
[3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone
CID 86089964
[3-ethyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone
CID 134883970
(2R,3S,4S)-1'-acetyl-2-(4-methoxybenzoyl)-1-(4-methylphenyl)sulfonyl-4-phenacylspiro[2,4-dihydroquinoline-3,3'-indole]-2'-one
CID 102224830
(4R,5S)-4-benzoyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-one
CID 11133598
(4R)-4-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(4-methylphenyl)sulfonyl-2-phenyl-4H-quinoline-3-carbaldehyde
CID 142736390
2-[(2R,3R)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]acetonitrile
CID 135032617
(1R,9R)-17-ethyl-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene
CID 6602036
ethyl 2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
CID 10717075
methyl 2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
CID 67435881
[(1S,5R,6S,7R)-7-benzoyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-phenylmethanone
CID 11167059
2-[(1R,2R,3S)-2-(4-methylbenzoyl)-3-(nitromethyl)-2,3-dihydro-1H-inden-1-yl]-1-(4-methylphenyl)ethanone
CID 122220498

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-phenylbenzoyl)-2,3-dihydroindol-3-yl]-1-phenylethanone?
The IUPAC name of 2-[(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-phenylbenzoyl)-2,3-dihydroindol-3-yl]-1-phenylethanone (CID 132916669) is 2-[(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-phenylbenzoyl)-2,3-dihydroindol-3-yl]-1-phenylethanone.
What is the SMILES notation for 2-[(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-phenylbenzoyl)-2,3-dihydroindol-3-yl]-1-phenylethanone?
The canonical SMILES for 2-[(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-phenylbenzoyl)-2,3-dihydroindol-3-yl]-1-phenylethanone is Cc1ccc(S(=O)(=O)N2c3ccccc3[C@@H](CC(=O)c3ccccc3)[C@H]2C(=O)c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of 2-[(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-phenylbenzoyl)-2,3-dihydroindol-3-yl]-1-phenylethanone?
The InChIKey is SKLYLOUHNYGVNB-LDNVYYCDSA-N. The full InChI is InChI=1S/C36H29NO4S/c1-25-16-22-30(23-17-25)42(40,41)37-33-15-9-8-14-31(33)32(24-34(38)28-12-6-3-7-13-28)35(37)36(39)29-20-18-27(19-21-29)26-10-4-2-5-11-26/h2-23,32,35H,24H2,1H3/t32-,35+/m1/s1.
What are the key properties of 2-[(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-phenylbenzoyl)-2,3-dihydroindol-3-yl]-1-phenylethanone?
2-[(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-phenylbenzoyl)-2,3-dihydroindol-3-yl]-1-phenylethanone has a molecular weight of 571.70 g/mol, XLogP of 7.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-phenylbenzoyl)-2,3-dihydroindol-3-yl]-1-phenylethanone is sourced from PubChem (CID 132916669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).