(3aS,8bR)-8b-(3-methylphenyl)-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole

C24H24N2O2S — CID 134847216

IUPAC(3aS,8bR)-8b-(3-methylphenyl)-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
SMILESCc1ccc(S(=O)(=O)N2CC[C@@]3(c4cccc(C)c4)c4ccccc4N[C@@H]23)cc1
InChIInChI=1S/C24H24N2O2S/c1-17-10-12-20(13-11-17)29(27,28)26-15-14-24(19-7-5-6-18(2)16-19)21-8-3-4-9-22(21)25-23(24)26/h3-13,16,23,25H,14-15H2,1-2H3/t23-,24+/m0/s1
InChIKeyMJMQSAZBYGMCNP-BJKOFHAPSA-N
MW404.54 g/mol
LogP4.44
Rot. Bonds3

About (3aS,8bR)-8b-(3-methylphenyl)-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole

(3aS,8bR)-8b-(3-methylphenyl)-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole (PubChem CID 134847216) has the molecular formula C24H24N2O2S and a molecular weight of 404.54 g/mol. Its IUPAC name is (3aS,8bR)-8b-(3-methylphenyl)-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole.

Molecular Properties

Compound Name(3aS,8bR)-8b-(3-methylphenyl)-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
PubChem CID134847216
Molecular FormulaC24H24N2O2S
Molecular Weight404.54 g/mol
Exact Mass404.16
IUPAC Name(3aS,8bR)-8b-(3-methylphenyl)-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
SMILESCc1ccc(S(=O)(=O)N2CC[C@@]3(c4cccc(C)c4)c4ccccc4N[C@@H]23)cc1
InChIInChI=1S/C24H24N2O2S/c1-17-10-12-20(13-11-17)29(27,28)26-15-14-24(19-7-5-6-18(2)16-19)21-8-3-4-9-22(21)25-23(24)26/h3-13,16,23,25H,14-15H2,1-2H3/t23-,24+/m0/s1
InChIKeyMJMQSAZBYGMCNP-BJKOFHAPSA-N
XLogP4.44
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3aS,8bR)-7-fluoro-3-(4-methylphenyl)sulfonyl-8b-phenyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
CID 134847215
(8bR)-3-(4-methylphenyl)sulfonyl-8b-[(1S)-1-phenylprop-2-enyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
CID 138973173
(3aS,8bR)-8b-azido-6-methyl-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
CID 122379866
9,10-dimethoxy-4-(4-methylphenyl)sulfonyl-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-7,9,11,15,17,19-hexaene
CID 134112761
3-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3-phenyl-1H-indol-2-one
CID 139845178
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
(1R,4aS,8aR)-4a-chloro-2-(4-methylphenyl)sulfonyl-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 11889048
(2'R,3S)-1-benzyl-1'-(4-methylphenyl)sulfonyl-2'-phenylspiro[indole-3,3'-pyrrolidine]-2-one
CID 101007357
1-ethenyl-8,8b-dimethyl-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
CID 132528810
2-methyl-1-(3-methylphenyl)sulfonylpyrrolidine
CID 110728239
(2S)-1-(4-methylphenyl)sulfonyl-2-phenylazetidine
CID 16731480
5,5-dimethyl-1-(4-methylphenyl)sulfonyl-2,3,4,4a,10,10a-hexahydrobenzo[g]quinoline
CID 57155076

Frequently Asked Questions

What is the IUPAC name of (3aS,8bR)-8b-(3-methylphenyl)-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole?
The IUPAC name of (3aS,8bR)-8b-(3-methylphenyl)-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole (CID 134847216) is (3aS,8bR)-8b-(3-methylphenyl)-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole.
What is the SMILES notation for (3aS,8bR)-8b-(3-methylphenyl)-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole?
The canonical SMILES for (3aS,8bR)-8b-(3-methylphenyl)-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole is Cc1ccc(S(=O)(=O)N2CC[C@@]3(c4cccc(C)c4)c4ccccc4N[C@@H]23)cc1.
What is the InChIKey of (3aS,8bR)-8b-(3-methylphenyl)-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole?
The InChIKey is MJMQSAZBYGMCNP-BJKOFHAPSA-N. The full InChI is InChI=1S/C24H24N2O2S/c1-17-10-12-20(13-11-17)29(27,28)26-15-14-24(19-7-5-6-18(2)16-19)21-8-3-4-9-22(21)25-23(24)26/h3-13,16,23,25H,14-15H2,1-2H3/t23-,24+/m0/s1.
What are the key properties of (3aS,8bR)-8b-(3-methylphenyl)-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole?
(3aS,8bR)-8b-(3-methylphenyl)-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole has a molecular weight of 404.54 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8bR)-8b-(3-methylphenyl)-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole is sourced from PubChem (CID 134847216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).