3-(benzenesulfonyl)-6-methyl-1-phenyl-3a,6,7,8,9,11a-hexahydronaphtho[1,2-g]indole-10,11-dione

C29H25NO4S — CID 145418746

IUPAC3-(benzenesulfonyl)-6-methyl-1-phenyl-3a,6,7,8,9,11a-hexahydronaphtho[1,2-g]indole-10,11-dione
SMILESCC1CCCc2c1ccc1c2C(=O)C(=O)C2C(c3ccccc3)=CN(S(=O)(=O)c3ccccc3)C12
InChIInChI=1S/C29H25NO4S/c1-18-9-8-14-22-21(18)15-16-23-25(22)28(31)29(32)26-24(19-10-4-2-5-11-19)17-30(27(23)26)35(33,34)20-12-6-3-7-13-20/h2-7,10-13,15-18,26-27H,8-9,14H2,1H3
InChIKeyCRXXZAWOTDDBEG-UHFFFAOYSA-N
MW483.59 g/mol
LogP5.29
Rot. Bonds3

About 3-(benzenesulfonyl)-6-methyl-1-phenyl-3a,6,7,8,9,11a-hexahydronaphtho[1,2-g]indole-10,11-dione

3-(benzenesulfonyl)-6-methyl-1-phenyl-3a,6,7,8,9,11a-hexahydronaphtho[1,2-g]indole-10,11-dione (PubChem CID 145418746) has the molecular formula C29H25NO4S and a molecular weight of 483.59 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-6-methyl-1-phenyl-3a,6,7,8,9,11a-hexahydronaphtho[1,2-g]indole-10,11-dione.

Molecular Properties

Compound Name3-(benzenesulfonyl)-6-methyl-1-phenyl-3a,6,7,8,9,11a-hexahydronaphtho[1,2-g]indole-10,11-dione
PubChem CID145418746
Molecular FormulaC29H25NO4S
Molecular Weight483.59 g/mol
Exact Mass483.15
IUPAC Name3-(benzenesulfonyl)-6-methyl-1-phenyl-3a,6,7,8,9,11a-hexahydronaphtho[1,2-g]indole-10,11-dione
SMILESCC1CCCc2c1ccc1c2C(=O)C(=O)C2C(c3ccccc3)=CN(S(=O)(=O)c3ccccc3)C12
InChIInChI=1S/C29H25NO4S/c1-18-9-8-14-22-21(18)15-16-23-25(22)28(31)29(32)26-24(19-10-4-2-5-11-19)17-30(27(23)26)35(33,34)20-12-6-3-7-13-20/h2-7,10-13,15-18,26-27H,8-9,14H2,1H3
InChIKeyCRXXZAWOTDDBEG-UHFFFAOYSA-N
XLogP5.29
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.59
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,11R,12R)-15,16-difluoro-19-(4-methylphenyl)sulfonyl-19-azapentacyclo[10.6.1.02,11.03,8.013,18]nonadeca-3,5,7,13,15,17-hexaen-9-one
CID 162399101
2-(4-methylphenyl)sulfonyl-4-phenyl-3,7,8,9-tetrahydro-1H-benzo[e]isoindol-6-one
CID 42599795
[(6S)-1-(4-methylphenyl)sulfonyl-6-naphthalen-2-yl-3,6-dihydro-2H-pyridin-5-yl]-phenylmethanone
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[(1aR,2R,3S,7bS)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-1a,2,3,7b-tetrahydronaphtho[1,2-b]azirin-3-yl]-(4-methylphenyl)methanone
CID 139123928
(4bS,10bR)-5-(4-methylphenyl)sulfonyl-4b,6,10b,11-tetrahydrobenzo[c]phenanthridin-12-one
CID 10993131
(4bR,10bR)-5-(4-methylphenyl)sulfonyl-4b,6,10b,11-tetrahydrobenzo[c]phenanthridin-12-one
CID 11047736
3-(2-Aminoethylsulfonyl)-6-methyl-1-phenyl-3a,6,7,8,9,11a-hexahydronaphtho[1,2-g]indole-10,11-dione
CID 132251234
3-[2-(Dimethylamino)ethylsulfonyl]-6-methyl-1-phenyl-3a,6,7,8,9,11a-hexahydronaphtho[1,2-g]indole-10,11-dione
CID 132251235
3-(2-Hydroxyethylsulfonyl)-6-methyl-1-phenyl-3a,6,7,8,9,11a-hexahydronaphtho[1,2-g]indole-10,11-dione
CID 132251236
(6S)-3-(4-aminophenyl)sulfonyl-6-methyl-1-phenyl-3a,6,7,8,9,11a-hexahydronaphtho[1,2-g]indole-10,11-dione
CID 132251430
N-[4-[(6-methyl-10,11-dioxo-1-phenyl-3a,6,7,8,9,11a-hexahydronaphtho[1,2-g]indol-3-yl)sulfonyl]phenyl]acetamide
CID 139378687
3-(4-Aminophenyl)sulfonyl-6-methyl-1-phenyl-3a,6,7,8,9,11a-hexahydronaphtho[1,2-g]indole-10,11-dione
CID 139378688

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-6-methyl-1-phenyl-3a,6,7,8,9,11a-hexahydronaphtho[1,2-g]indole-10,11-dione?
The IUPAC name of 3-(benzenesulfonyl)-6-methyl-1-phenyl-3a,6,7,8,9,11a-hexahydronaphtho[1,2-g]indole-10,11-dione (CID 145418746) is 3-(benzenesulfonyl)-6-methyl-1-phenyl-3a,6,7,8,9,11a-hexahydronaphtho[1,2-g]indole-10,11-dione.
What is the SMILES notation for 3-(benzenesulfonyl)-6-methyl-1-phenyl-3a,6,7,8,9,11a-hexahydronaphtho[1,2-g]indole-10,11-dione?
The canonical SMILES for 3-(benzenesulfonyl)-6-methyl-1-phenyl-3a,6,7,8,9,11a-hexahydronaphtho[1,2-g]indole-10,11-dione is CC1CCCc2c1ccc1c2C(=O)C(=O)C2C(c3ccccc3)=CN(S(=O)(=O)c3ccccc3)C12.
What is the InChIKey of 3-(benzenesulfonyl)-6-methyl-1-phenyl-3a,6,7,8,9,11a-hexahydronaphtho[1,2-g]indole-10,11-dione?
The InChIKey is CRXXZAWOTDDBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO4S/c1-18-9-8-14-22-21(18)15-16-23-25(22)28(31)29(32)26-24(19-10-4-2-5-11-19)17-30(27(23)26)35(33,34)20-12-6-3-7-13-20/h2-7,10-13,15-18,26-27H,8-9,14H2,1H3.
What are the key properties of 3-(benzenesulfonyl)-6-methyl-1-phenyl-3a,6,7,8,9,11a-hexahydronaphtho[1,2-g]indole-10,11-dione?
3-(benzenesulfonyl)-6-methyl-1-phenyl-3a,6,7,8,9,11a-hexahydronaphtho[1,2-g]indole-10,11-dione has a molecular weight of 483.59 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-6-methyl-1-phenyl-3a,6,7,8,9,11a-hexahydronaphtho[1,2-g]indole-10,11-dione is sourced from PubChem (CID 145418746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).