(3aS,7aS)-1-(4-methylphenyl)sulfonyl-3,3-diphenyl-3a,4,5,7a-tetrahydro-2H-indole

C27H27NO2S — CID 101469434

IUPAC(3aS,7aS)-1-(4-methylphenyl)sulfonyl-3,3-diphenyl-3a,4,5,7a-tetrahydro-2H-indole
SMILESCc1ccc(S(=O)(=O)N2CC(c3ccccc3)(c3ccccc3)[C@@H]3CCC=C[C@@H]32)cc1
InChIInChI=1S/C27H27NO2S/c1-21-16-18-24(19-17-21)31(29,30)28-20-27(22-10-4-2-5-11-22,23-12-6-3-7-13-23)25-14-8-9-15-26(25)28/h2-7,9-13,15-19,25-26H,8,14,20H2,1H3/t25-,26+/m1/s1
InChIKeyPRENJFMRIHEGEQ-FTJBHMTQSA-N
MW429.59 g/mol
LogP5.32
Rot. Bonds4

About (3aS,7aS)-1-(4-methylphenyl)sulfonyl-3,3-diphenyl-3a,4,5,7a-tetrahydro-2H-indole

(3aS,7aS)-1-(4-methylphenyl)sulfonyl-3,3-diphenyl-3a,4,5,7a-tetrahydro-2H-indole (PubChem CID 101469434) has the molecular formula C27H27NO2S and a molecular weight of 429.59 g/mol. Its IUPAC name is (3aS,7aS)-1-(4-methylphenyl)sulfonyl-3,3-diphenyl-3a,4,5,7a-tetrahydro-2H-indole.

Molecular Properties

Compound Name(3aS,7aS)-1-(4-methylphenyl)sulfonyl-3,3-diphenyl-3a,4,5,7a-tetrahydro-2H-indole
PubChem CID101469434
Molecular FormulaC27H27NO2S
Molecular Weight429.59 g/mol
Exact Mass429.18
IUPAC Name(3aS,7aS)-1-(4-methylphenyl)sulfonyl-3,3-diphenyl-3a,4,5,7a-tetrahydro-2H-indole
SMILESCc1ccc(S(=O)(=O)N2CC(c3ccccc3)(c3ccccc3)[C@@H]3CCC=C[C@@H]32)cc1
InChIInChI=1S/C27H27NO2S/c1-21-16-18-24(19-17-21)31(29,30)28-20-27(22-10-4-2-5-11-22,23-12-6-3-7-13-23)25-14-8-9-15-26(25)28/h2-7,9-13,15-19,25-26H,8,14,20H2,1H3/t25-,26+/m1/s1
InChIKeyPRENJFMRIHEGEQ-FTJBHMTQSA-N
XLogP5.32
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.59
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(2R)-1-(4-methylphenyl)sulfonyl-4,4-diphenyl-2-propan-2-ylpyrrolidine
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(1R,5S)-6-(4-methylphenyl)sulfonyl-1-phenyl-8-oxa-6-azabicyclo[3.2.1]octane
CID 122216426
gold(1+);2-methanidyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine;triphenylphosphane
CID 135008281
2-ethenyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine
CID 77140020
2-(iodomethyl)-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine
CID 102531052
(2S)-1-(4-methylphenyl)sulfonyl-2-phenylazetidine
CID 16731480
2,4,4-trimethyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine
CID 164678390
2-benzyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine
CID 102221375
(3aS,7aR)-3-(4-methylphenyl)sulfonyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one
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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-1-(4-methylphenyl)sulfonyl-3,3-diphenyl-3a,4,5,7a-tetrahydro-2H-indole?
The IUPAC name of (3aS,7aS)-1-(4-methylphenyl)sulfonyl-3,3-diphenyl-3a,4,5,7a-tetrahydro-2H-indole (CID 101469434) is (3aS,7aS)-1-(4-methylphenyl)sulfonyl-3,3-diphenyl-3a,4,5,7a-tetrahydro-2H-indole.
What is the SMILES notation for (3aS,7aS)-1-(4-methylphenyl)sulfonyl-3,3-diphenyl-3a,4,5,7a-tetrahydro-2H-indole?
The canonical SMILES for (3aS,7aS)-1-(4-methylphenyl)sulfonyl-3,3-diphenyl-3a,4,5,7a-tetrahydro-2H-indole is Cc1ccc(S(=O)(=O)N2CC(c3ccccc3)(c3ccccc3)[C@@H]3CCC=C[C@@H]32)cc1.
What is the InChIKey of (3aS,7aS)-1-(4-methylphenyl)sulfonyl-3,3-diphenyl-3a,4,5,7a-tetrahydro-2H-indole?
The InChIKey is PRENJFMRIHEGEQ-FTJBHMTQSA-N. The full InChI is InChI=1S/C27H27NO2S/c1-21-16-18-24(19-17-21)31(29,30)28-20-27(22-10-4-2-5-11-22,23-12-6-3-7-13-23)25-14-8-9-15-26(25)28/h2-7,9-13,15-19,25-26H,8,14,20H2,1H3/t25-,26+/m1/s1.
What are the key properties of (3aS,7aS)-1-(4-methylphenyl)sulfonyl-3,3-diphenyl-3a,4,5,7a-tetrahydro-2H-indole?
(3aS,7aS)-1-(4-methylphenyl)sulfonyl-3,3-diphenyl-3a,4,5,7a-tetrahydro-2H-indole has a molecular weight of 429.59 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-1-(4-methylphenyl)sulfonyl-3,3-diphenyl-3a,4,5,7a-tetrahydro-2H-indole is sourced from PubChem (CID 101469434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).