1-[(3E,6S)-3-benzoyl-1-(4-methylphenyl)sulfonyl-6-phenyl-5,6-dihydro-2H-azocino[3,2-b]indol-7-yl]ethanone

C35H30N2O4S — CID 134938794

IUPAC1-[(3E,6S)-3-benzoyl-1-(4-methylphenyl)sulfonyl-6-phenyl-5,6-dihydro-2H-azocino[3,2-b]indol-7-yl]ethanone
SMILESCC(=O)n1c2c(c3ccccc31)N(S(=O)(=O)c1ccc(C)cc1)C/C(C(=O)c1ccccc1)=C\C[C@H]2c1ccccc1
InChIInChI=1S/C35H30N2O4S/c1-24-17-20-29(21-18-24)42(40,41)36-23-28(35(39)27-13-7-4-8-14-27)19-22-30(26-11-5-3-6-12-26)34-33(36)31-15-9-10-16-32(31)37(34)25(2)38/h3-21,30H,22-23H2,1-2H3/b28-19+/t30-/m0/s1
InChIKeyKMNVRSNCXFMMQZ-XGLKJEJJSA-N
MW574.70 g/mol
LogP7.15
Rot. Bonds5

About 1-[(3E,6S)-3-benzoyl-1-(4-methylphenyl)sulfonyl-6-phenyl-5,6-dihydro-2H-azocino[3,2-b]indol-7-yl]ethanone

1-[(3E,6S)-3-benzoyl-1-(4-methylphenyl)sulfonyl-6-phenyl-5,6-dihydro-2H-azocino[3,2-b]indol-7-yl]ethanone (PubChem CID 134938794) has the molecular formula C35H30N2O4S and a molecular weight of 574.70 g/mol. Its IUPAC name is 1-[(3E,6S)-3-benzoyl-1-(4-methylphenyl)sulfonyl-6-phenyl-5,6-dihydro-2H-azocino[3,2-b]indol-7-yl]ethanone.

Molecular Properties

Compound Name1-[(3E,6S)-3-benzoyl-1-(4-methylphenyl)sulfonyl-6-phenyl-5,6-dihydro-2H-azocino[3,2-b]indol-7-yl]ethanone
PubChem CID134938794
Molecular FormulaC35H30N2O4S
Molecular Weight574.70 g/mol
Exact Mass574.19
IUPAC Name1-[(3E,6S)-3-benzoyl-1-(4-methylphenyl)sulfonyl-6-phenyl-5,6-dihydro-2H-azocino[3,2-b]indol-7-yl]ethanone
SMILESCC(=O)n1c2c(c3ccccc31)N(S(=O)(=O)c1ccc(C)cc1)C/C(C(=O)c1ccccc1)=C\C[C@H]2c1ccccc1
InChIInChI=1S/C35H30N2O4S/c1-24-17-20-29(21-18-24)42(40,41)36-23-28(35(39)27-13-7-4-8-14-27)19-22-30(26-11-5-3-6-12-26)34-33(36)31-15-9-10-16-32(31)37(34)25(2)38/h3-21,30H,22-23H2,1-2H3/b28-19+/t30-/m0/s1
InChIKeyKMNVRSNCXFMMQZ-XGLKJEJJSA-N
XLogP7.15
TPSA76.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.70
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 146469231
[5-benzoyl-6-(4-bromophenyl)-1-(4-methylphenyl)sulfonyl-2H-pyridin-3-yl]-phenylmethanone
CID 44603590
(2R,3R)-4-(4-methylphenyl)sulfonyl-2,3-diphenyl-2,3-dihydro-1H-cyclopenta[b]indole
CID 132600987
(2E)-2-[(4S)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-1,2-diphenylethanone
CID 155930859
3-methyl-1-(4-methylphenyl)sulfonyl-2-[(1R,2S)-2-phenylcyclopropyl]indole
CID 137395262
(1R,3R,4S)-3-chloro-4-methyl-9-(4-methylphenyl)sulfonyl-1-phenyl-1,2,3,4-tetrahydrocarbazole
CID 139095266
methyl (2R)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 58361055
5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-6-methylsulfonyl-1,3,4,5-tetrahydroazepino[4,3-b]indole
CID 102365958
3-(4-methylphenyl)sulfonyl-5-phenyl-4,5-dihydro-1H-benzo[g][3]benzazepin-2-one
CID 155907204
2,9-bis-(4-methylphenyl)sulfonyl-1,3-dihydropyrido[3,4-b]indol-4-one
CID 138982150
[1-(benzenesulfonyl)-3-methylindol-2-yl]-phenylmethanone
CID 10452101
[(1S,5R,6S,7R)-7-benzoyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-phenylmethanone
CID 11167059

Frequently Asked Questions

What is the IUPAC name of 1-[(3E,6S)-3-benzoyl-1-(4-methylphenyl)sulfonyl-6-phenyl-5,6-dihydro-2H-azocino[3,2-b]indol-7-yl]ethanone?
The IUPAC name of 1-[(3E,6S)-3-benzoyl-1-(4-methylphenyl)sulfonyl-6-phenyl-5,6-dihydro-2H-azocino[3,2-b]indol-7-yl]ethanone (CID 134938794) is 1-[(3E,6S)-3-benzoyl-1-(4-methylphenyl)sulfonyl-6-phenyl-5,6-dihydro-2H-azocino[3,2-b]indol-7-yl]ethanone.
What is the SMILES notation for 1-[(3E,6S)-3-benzoyl-1-(4-methylphenyl)sulfonyl-6-phenyl-5,6-dihydro-2H-azocino[3,2-b]indol-7-yl]ethanone?
The canonical SMILES for 1-[(3E,6S)-3-benzoyl-1-(4-methylphenyl)sulfonyl-6-phenyl-5,6-dihydro-2H-azocino[3,2-b]indol-7-yl]ethanone is CC(=O)n1c2c(c3ccccc31)N(S(=O)(=O)c1ccc(C)cc1)C/C(C(=O)c1ccccc1)=C\C[C@H]2c1ccccc1.
What is the InChIKey of 1-[(3E,6S)-3-benzoyl-1-(4-methylphenyl)sulfonyl-6-phenyl-5,6-dihydro-2H-azocino[3,2-b]indol-7-yl]ethanone?
The InChIKey is KMNVRSNCXFMMQZ-XGLKJEJJSA-N. The full InChI is InChI=1S/C35H30N2O4S/c1-24-17-20-29(21-18-24)42(40,41)36-23-28(35(39)27-13-7-4-8-14-27)19-22-30(26-11-5-3-6-12-26)34-33(36)31-15-9-10-16-32(31)37(34)25(2)38/h3-21,30H,22-23H2,1-2H3/b28-19+/t30-/m0/s1.
What are the key properties of 1-[(3E,6S)-3-benzoyl-1-(4-methylphenyl)sulfonyl-6-phenyl-5,6-dihydro-2H-azocino[3,2-b]indol-7-yl]ethanone?
1-[(3E,6S)-3-benzoyl-1-(4-methylphenyl)sulfonyl-6-phenyl-5,6-dihydro-2H-azocino[3,2-b]indol-7-yl]ethanone has a molecular weight of 574.70 g/mol, XLogP of 7.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,6S)-3-benzoyl-1-(4-methylphenyl)sulfonyl-6-phenyl-5,6-dihydro-2H-azocino[3,2-b]indol-7-yl]ethanone is sourced from PubChem (CID 134938794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).