(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone

C25H31N3O3S — CID 23881315

IUPAC(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=O)N2c3ccc(C)cc3C3CN(C)CCC32)cc1
InChIInChI=1S/C25H31N3O3S/c1-17-6-9-19(10-7-17)32(30,31)27-13-4-5-24(27)25(29)28-22-11-8-18(2)15-20(22)21-16-26(3)14-12-23(21)28/h6-11,15,21,23-24H,4-5,12-14,16H2,1-3H3
InChIKeyQTNVILPENKOOML-UHFFFAOYSA-N
MW453.61 g/mol
LogP3.29
Rot. Bonds3

About (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone

(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone (PubChem CID 23881315) has the molecular formula C25H31N3O3S and a molecular weight of 453.61 g/mol. Its IUPAC name is (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
PubChem CID23881315
Molecular FormulaC25H31N3O3S
Molecular Weight453.61 g/mol
Exact Mass453.21
IUPAC Name(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=O)N2c3ccc(C)cc3C3CN(C)CCC32)cc1
InChIInChI=1S/C25H31N3O3S/c1-17-6-9-19(10-7-17)32(30,31)27-13-4-5-24(27)25(29)28-22-11-8-18(2)15-20(22)21-16-26(3)14-12-23(21)28/h6-11,15,21,23-24H,4-5,12-14,16H2,1-3H3
InChIKeyQTNVILPENKOOML-UHFFFAOYSA-N
XLogP3.29
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-cyclopentylmethanone;hydrochloride
CID 52993501
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2,2-dimethylpropan-1-one
CID 3734310
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
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2,2,2-trifluoroethanone
CID 3422226
methyl (4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxylate
CID 933122
(10bS)-6-(benzenesulfonyl)-2,9-dimethyl-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole
CID 71694756
2-bromo-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)propan-1-one
CID 3646399
(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-phenylmethanone
CID 3428256
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone
CID 2998310
(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-piperidin-1-ylethanone
CID 3346113

Frequently Asked Questions

What is the IUPAC name of (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone?
The IUPAC name of (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone (CID 23881315) is (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone.
What is the SMILES notation for (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone?
The canonical SMILES for (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone is Cc1ccc(S(=O)(=O)N2CCCC2C(=O)N2c3ccc(C)cc3C3CN(C)CCC32)cc1.
What is the InChIKey of (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone?
The InChIKey is QTNVILPENKOOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3S/c1-17-6-9-19(10-7-17)32(30,31)27-13-4-5-24(27)25(29)28-22-11-8-18(2)15-20(22)21-16-26(3)14-12-23(21)28/h6-11,15,21,23-24H,4-5,12-14,16H2,1-3H3.
What are the key properties of (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone?
(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone has a molecular weight of 453.61 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone is sourced from PubChem (CID 23881315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).