1-[4-chloro-3-[(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)sulfonyl]phenyl]ethanone

C21H23ClN2O3S — CID 166212141

IUPAC1-[4-chloro-3-[(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)sulfonyl]phenyl]ethanone
SMILESCC(=O)c1ccc(Cl)c(S(=O)(=O)N2c3ccc(C)cc3C3CN(C)CCC32)c1
InChIInChI=1S/C21H23ClN2O3S/c1-13-4-7-19-16(10-13)17-12-23(3)9-8-20(17)24(19)28(26,27)21-11-15(14(2)25)5-6-18(21)22/h4-7,10-11,17,20H,8-9,12H2,1-3H3
InChIKeyOEPNYQZAUKYOGO-UHFFFAOYSA-N
MW418.95 g/mol
LogP3.85
Rot. Bonds3

About 1-[4-chloro-3-[(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)sulfonyl]phenyl]ethanone

1-[4-chloro-3-[(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)sulfonyl]phenyl]ethanone (PubChem CID 166212141) has the molecular formula C21H23ClN2O3S and a molecular weight of 418.95 g/mol. Its IUPAC name is 1-[4-chloro-3-[(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)sulfonyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-chloro-3-[(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)sulfonyl]phenyl]ethanone
PubChem CID166212141
Molecular FormulaC21H23ClN2O3S
Molecular Weight418.95 g/mol
Exact Mass418.11
IUPAC Name1-[4-chloro-3-[(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)sulfonyl]phenyl]ethanone
SMILESCC(=O)c1ccc(Cl)c(S(=O)(=O)N2c3ccc(C)cc3C3CN(C)CCC32)c1
InChIInChI=1S/C21H23ClN2O3S/c1-13-4-7-19-16(10-13)17-12-23(3)9-8-20(17)24(19)28(26,27)21-11-15(14(2)25)5-6-18(21)22/h4-7,10-11,17,20H,8-9,12H2,1-3H3
InChIKeyOEPNYQZAUKYOGO-UHFFFAOYSA-N
XLogP3.85
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4aS,9bR)-5-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
CID 25442954
1-[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]ethanone
CID 101138266
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)ethanone
CID 546999
N-[3-[[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]sulfonyl]-4-methoxyphenyl]acetamide
CID 40988348
N-[3-[[(4aR,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]sulfonyl]-4-methoxyphenyl]acetamide
CID 124720017
(4aR,9bR)-5-(2-methoxy-5-methylphenyl)sulfonyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
CID 8777767
(4aR,9bS)-5-(4-tert-butylphenyl)sulfonyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
CID 124744114
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2,2-dimethylpropan-1-one
CID 3734310
[(4aR,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(4-tert-butylphenyl)methanone
CID 25367559
(10bS)-6-(benzenesulfonyl)-2,9-dimethyl-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole
CID 71694756
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2,2,2-trifluoroethanone
CID 3422226
[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-pyridin-4-ylmethanone
CID 11914132

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-[(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)sulfonyl]phenyl]ethanone?
The IUPAC name of 1-[4-chloro-3-[(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)sulfonyl]phenyl]ethanone (CID 166212141) is 1-[4-chloro-3-[(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)sulfonyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-chloro-3-[(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)sulfonyl]phenyl]ethanone?
The canonical SMILES for 1-[4-chloro-3-[(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)sulfonyl]phenyl]ethanone is CC(=O)c1ccc(Cl)c(S(=O)(=O)N2c3ccc(C)cc3C3CN(C)CCC32)c1.
What is the InChIKey of 1-[4-chloro-3-[(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)sulfonyl]phenyl]ethanone?
The InChIKey is OEPNYQZAUKYOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3S/c1-13-4-7-19-16(10-13)17-12-23(3)9-8-20(17)24(19)28(26,27)21-11-15(14(2)25)5-6-18(21)22/h4-7,10-11,17,20H,8-9,12H2,1-3H3.
What are the key properties of 1-[4-chloro-3-[(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)sulfonyl]phenyl]ethanone?
1-[4-chloro-3-[(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)sulfonyl]phenyl]ethanone has a molecular weight of 418.95 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-[(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)sulfonyl]phenyl]ethanone is sourced from PubChem (CID 166212141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).