(3aS,8bR)-7-fluoro-3-(4-methylphenyl)sulfonyl-8b-phenyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole

C23H21FN2O2S — CID 134847215

IUPAC(3aS,8bR)-7-fluoro-3-(4-methylphenyl)sulfonyl-8b-phenyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
SMILESCc1ccc(S(=O)(=O)N2CC[C@@]3(c4ccccc4)c4cc(F)ccc4N[C@@H]23)cc1
InChIInChI=1S/C23H21FN2O2S/c1-16-7-10-19(11-8-16)29(27,28)26-14-13-23(17-5-3-2-4-6-17)20-15-18(24)9-12-21(20)25-22(23)26/h2-12,15,22,25H,13-14H2,1H3/t22-,23+/m0/s1
InChIKeyROKBWCWSFFOEKC-XZOQPEGZSA-N
MW408.50 g/mol
LogP4.27
Rot. Bonds3

About (3aS,8bR)-7-fluoro-3-(4-methylphenyl)sulfonyl-8b-phenyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole

(3aS,8bR)-7-fluoro-3-(4-methylphenyl)sulfonyl-8b-phenyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole (PubChem CID 134847215) has the molecular formula C23H21FN2O2S and a molecular weight of 408.50 g/mol. Its IUPAC name is (3aS,8bR)-7-fluoro-3-(4-methylphenyl)sulfonyl-8b-phenyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole.

Molecular Properties

Compound Name(3aS,8bR)-7-fluoro-3-(4-methylphenyl)sulfonyl-8b-phenyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
PubChem CID134847215
Molecular FormulaC23H21FN2O2S
Molecular Weight408.50 g/mol
Exact Mass408.13
IUPAC Name(3aS,8bR)-7-fluoro-3-(4-methylphenyl)sulfonyl-8b-phenyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
SMILESCc1ccc(S(=O)(=O)N2CC[C@@]3(c4ccccc4)c4cc(F)ccc4N[C@@H]23)cc1
InChIInChI=1S/C23H21FN2O2S/c1-16-7-10-19(11-8-16)29(27,28)26-14-13-23(17-5-3-2-4-6-17)20-15-18(24)9-12-21(20)25-22(23)26/h2-12,15,22,25H,13-14H2,1H3/t22-,23+/m0/s1
InChIKeyROKBWCWSFFOEKC-XZOQPEGZSA-N
XLogP4.27
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3aS,8bR)-8b-(3-methylphenyl)-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
CID 134847216
(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
(2S,3S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine
CID 24764030
(2S)-1-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)pyrrolidine
CID 25498073
2,4-bis(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 164682677
(3aS,7aS)-1-(4-methylphenyl)sulfonyl-3,3-diphenyl-3a,4,5,7a-tetrahydro-2H-indole
CID 101469434
(2R)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine
CID 101342795
(2S)-1-(4-methylphenyl)sulfonyl-2-phenylazetidine
CID 16731480
(2S)-1-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)azepane
CID 95078895
1-(4-methylphenyl)sulfonyl-3,3-diphenyl-2,3a,4,5,6,8a-hexahydrocyclohepta[b]pyrrole
CID 135007622
(1R,5S)-6-(4-methylphenyl)sulfonyl-1-phenyl-8-oxa-6-azabicyclo[3.2.1]octane
CID 122216426

Frequently Asked Questions

What is the IUPAC name of (3aS,8bR)-7-fluoro-3-(4-methylphenyl)sulfonyl-8b-phenyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole?
The IUPAC name of (3aS,8bR)-7-fluoro-3-(4-methylphenyl)sulfonyl-8b-phenyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole (CID 134847215) is (3aS,8bR)-7-fluoro-3-(4-methylphenyl)sulfonyl-8b-phenyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole.
What is the SMILES notation for (3aS,8bR)-7-fluoro-3-(4-methylphenyl)sulfonyl-8b-phenyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole?
The canonical SMILES for (3aS,8bR)-7-fluoro-3-(4-methylphenyl)sulfonyl-8b-phenyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole is Cc1ccc(S(=O)(=O)N2CC[C@@]3(c4ccccc4)c4cc(F)ccc4N[C@@H]23)cc1.
What is the InChIKey of (3aS,8bR)-7-fluoro-3-(4-methylphenyl)sulfonyl-8b-phenyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole?
The InChIKey is ROKBWCWSFFOEKC-XZOQPEGZSA-N. The full InChI is InChI=1S/C23H21FN2O2S/c1-16-7-10-19(11-8-16)29(27,28)26-14-13-23(17-5-3-2-4-6-17)20-15-18(24)9-12-21(20)25-22(23)26/h2-12,15,22,25H,13-14H2,1H3/t22-,23+/m0/s1.
What are the key properties of (3aS,8bR)-7-fluoro-3-(4-methylphenyl)sulfonyl-8b-phenyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole?
(3aS,8bR)-7-fluoro-3-(4-methylphenyl)sulfonyl-8b-phenyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole has a molecular weight of 408.50 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8bR)-7-fluoro-3-(4-methylphenyl)sulfonyl-8b-phenyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole is sourced from PubChem (CID 134847215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).