(5aS,6S,9aS)-3-(benzenesulfonyl)-6-ethenyl-9a-methyl-5,5a,6,7,8,9-hexahydro-4H-benzo[e]indole

C21H25NO2S — CID 102591755

IUPAC(5aS,6S,9aS)-3-(benzenesulfonyl)-6-ethenyl-9a-methyl-5,5a,6,7,8,9-hexahydro-4H-benzo[e]indole
SMILESC=C[C@@H]1CCC[C@]2(C)c3ccn(S(=O)(=O)c4ccccc4)c3CC[C@@H]12
InChIInChI=1S/C21H25NO2S/c1-3-16-8-7-14-21(2)18(16)11-12-20-19(21)13-15-22(20)25(23,24)17-9-5-4-6-10-17/h3-6,9-10,13,15-16,18H,1,7-8,11-12,14H2,2H3/t16-,18+,21+/m1/s1
InChIKeyINCAEJKDUMPDNA-MMOPVJDHSA-N
MW355.50 g/mol
LogP4.53
Rot. Bonds3

About (5aS,6S,9aS)-3-(benzenesulfonyl)-6-ethenyl-9a-methyl-5,5a,6,7,8,9-hexahydro-4H-benzo[e]indole

(5aS,6S,9aS)-3-(benzenesulfonyl)-6-ethenyl-9a-methyl-5,5a,6,7,8,9-hexahydro-4H-benzo[e]indole (PubChem CID 102591755) has the molecular formula C21H25NO2S and a molecular weight of 355.50 g/mol. Its IUPAC name is (5aS,6S,9aS)-3-(benzenesulfonyl)-6-ethenyl-9a-methyl-5,5a,6,7,8,9-hexahydro-4H-benzo[e]indole.

Molecular Properties

Compound Name(5aS,6S,9aS)-3-(benzenesulfonyl)-6-ethenyl-9a-methyl-5,5a,6,7,8,9-hexahydro-4H-benzo[e]indole
PubChem CID102591755
Molecular FormulaC21H25NO2S
Molecular Weight355.50 g/mol
Exact Mass355.16
IUPAC Name(5aS,6S,9aS)-3-(benzenesulfonyl)-6-ethenyl-9a-methyl-5,5a,6,7,8,9-hexahydro-4H-benzo[e]indole
SMILESC=C[C@@H]1CCC[C@]2(C)c3ccn(S(=O)(=O)c4ccccc4)c3CC[C@@H]12
InChIInChI=1S/C21H25NO2S/c1-3-16-8-7-14-21(2)18(16)11-12-20-19(21)13-15-22(20)25(23,24)17-9-5-4-6-10-17/h3-6,9-10,13,15-16,18H,1,7-8,11-12,14H2,2H3/t16-,18+,21+/m1/s1
InChIKeyINCAEJKDUMPDNA-MMOPVJDHSA-N
XLogP4.53
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(benzenesulfonyl)-5-chloro-6,7-dihydro-5H-indol-4-one
CID 13437713
6-(dibenzylamino)-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carbaldehyde
CID 146256489
1-(benzenesulfonyl)-4,4-dimethylpiperidine
CID 58376409
1-(benzenesulfonyl)-7-(4-chlorophenyl)sulfanyl-4-ethyl-6,7-dihydro-5H-indol-4-ol
CID 10456297
(2S,3S)-1-(benzenesulfonyl)-4-ethenyl-2-methyl-3-phenylpyrrolidine
CID 11034796
(1S,2S,5R,6R)-1,2-bis(benzenesulfonyl)tricyclo[4.2.0.02,5]octane
CID 11090383
4-ethenyl-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydrocarbazole
CID 24874540
1-(benzenesulfonyl)-2,6-dimethylpiperidine
CID 3127957
(2R,6S)-1-(benzenesulfonyl)-2,6-dimethylpiperidine
CID 726586
(3S,8R,9S,10R,13S,14S)-17-[1-(benzenesulfonyl)indol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 102469245
N-[(1S,10aS)-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl]-4-methylbenzenesulfonamide
CID 138969893
3-[1-(benzenesulfonyl)pyrrolidin-2-yl]-4-methyloxan-4-ol
CID 128975592

Frequently Asked Questions

What is the IUPAC name of (5aS,6S,9aS)-3-(benzenesulfonyl)-6-ethenyl-9a-methyl-5,5a,6,7,8,9-hexahydro-4H-benzo[e]indole?
The IUPAC name of (5aS,6S,9aS)-3-(benzenesulfonyl)-6-ethenyl-9a-methyl-5,5a,6,7,8,9-hexahydro-4H-benzo[e]indole (CID 102591755) is (5aS,6S,9aS)-3-(benzenesulfonyl)-6-ethenyl-9a-methyl-5,5a,6,7,8,9-hexahydro-4H-benzo[e]indole.
What is the SMILES notation for (5aS,6S,9aS)-3-(benzenesulfonyl)-6-ethenyl-9a-methyl-5,5a,6,7,8,9-hexahydro-4H-benzo[e]indole?
The canonical SMILES for (5aS,6S,9aS)-3-(benzenesulfonyl)-6-ethenyl-9a-methyl-5,5a,6,7,8,9-hexahydro-4H-benzo[e]indole is C=C[C@@H]1CCC[C@]2(C)c3ccn(S(=O)(=O)c4ccccc4)c3CC[C@@H]12.
What is the InChIKey of (5aS,6S,9aS)-3-(benzenesulfonyl)-6-ethenyl-9a-methyl-5,5a,6,7,8,9-hexahydro-4H-benzo[e]indole?
The InChIKey is INCAEJKDUMPDNA-MMOPVJDHSA-N. The full InChI is InChI=1S/C21H25NO2S/c1-3-16-8-7-14-21(2)18(16)11-12-20-19(21)13-15-22(20)25(23,24)17-9-5-4-6-10-17/h3-6,9-10,13,15-16,18H,1,7-8,11-12,14H2,2H3/t16-,18+,21+/m1/s1.
What are the key properties of (5aS,6S,9aS)-3-(benzenesulfonyl)-6-ethenyl-9a-methyl-5,5a,6,7,8,9-hexahydro-4H-benzo[e]indole?
(5aS,6S,9aS)-3-(benzenesulfonyl)-6-ethenyl-9a-methyl-5,5a,6,7,8,9-hexahydro-4H-benzo[e]indole has a molecular weight of 355.50 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S,9aS)-3-(benzenesulfonyl)-6-ethenyl-9a-methyl-5,5a,6,7,8,9-hexahydro-4H-benzo[e]indole is sourced from PubChem (CID 102591755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).