(3R,9aS)-1-(4-methylphenyl)sulfonyl-3,4-diphenyl-9,9a-dihydro-3H-benzo[f]indol-2-one

C31H25NO3S — CID 139204816

IUPAC(3R,9aS)-1-(4-methylphenyl)sulfonyl-3,4-diphenyl-9,9a-dihydro-3H-benzo[f]indol-2-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)[C@H](c3ccccc3)C3=C(c4ccccc4)c4ccccc4C[C@@H]32)cc1
InChIInChI=1S/C31H25NO3S/c1-21-16-18-25(19-17-21)36(34,35)32-27-20-24-14-8-9-15-26(24)28(22-10-4-2-5-11-22)30(27)29(31(32)33)23-12-6-3-7-13-23/h2-19,27,29H,20H2,1H3/t27-,29+/m0/s1
InChIKeyLOWCBLACWPWCRA-LMSSTIIKSA-N
MW491.61 g/mol
LogP5.74
Rot. Bonds4

About (3R,9aS)-1-(4-methylphenyl)sulfonyl-3,4-diphenyl-9,9a-dihydro-3H-benzo[f]indol-2-one

(3R,9aS)-1-(4-methylphenyl)sulfonyl-3,4-diphenyl-9,9a-dihydro-3H-benzo[f]indol-2-one (PubChem CID 139204816) has the molecular formula C31H25NO3S and a molecular weight of 491.61 g/mol. Its IUPAC name is (3R,9aS)-1-(4-methylphenyl)sulfonyl-3,4-diphenyl-9,9a-dihydro-3H-benzo[f]indol-2-one.

Molecular Properties

Compound Name(3R,9aS)-1-(4-methylphenyl)sulfonyl-3,4-diphenyl-9,9a-dihydro-3H-benzo[f]indol-2-one
PubChem CID139204816
Molecular FormulaC31H25NO3S
Molecular Weight491.61 g/mol
Exact Mass491.16
IUPAC Name(3R,9aS)-1-(4-methylphenyl)sulfonyl-3,4-diphenyl-9,9a-dihydro-3H-benzo[f]indol-2-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)[C@H](c3ccccc3)C3=C(c4ccccc4)c4ccccc4C[C@@H]32)cc1
InChIInChI=1S/C31H25NO3S/c1-21-16-18-25(19-17-21)36(34,35)32-27-20-24-14-8-9-15-26(24)28(22-10-4-2-5-11-22)30(27)29(31(32)33)23-12-6-3-7-13-23/h2-19,27,29H,20H2,1H3/t27-,29+/m0/s1
InChIKeyLOWCBLACWPWCRA-LMSSTIIKSA-N
XLogP5.74
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.61
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R,9aS)-1-(4-methylphenyl)sulfonyl-3,4-diphenyl-9,9a-dihydro-3H-benzo[f]indol-2-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3R,9aS)-1-(4-methylphenyl)sulfonyl-3,4-diphenyl-9,9a-dihydro-3H-benzo[f]indol-2-one?
The IUPAC name of (3R,9aS)-1-(4-methylphenyl)sulfonyl-3,4-diphenyl-9,9a-dihydro-3H-benzo[f]indol-2-one (CID 139204816) is (3R,9aS)-1-(4-methylphenyl)sulfonyl-3,4-diphenyl-9,9a-dihydro-3H-benzo[f]indol-2-one.
What is the SMILES notation for (3R,9aS)-1-(4-methylphenyl)sulfonyl-3,4-diphenyl-9,9a-dihydro-3H-benzo[f]indol-2-one?
The canonical SMILES for (3R,9aS)-1-(4-methylphenyl)sulfonyl-3,4-diphenyl-9,9a-dihydro-3H-benzo[f]indol-2-one is Cc1ccc(S(=O)(=O)N2C(=O)[C@H](c3ccccc3)C3=C(c4ccccc4)c4ccccc4C[C@@H]32)cc1.
What is the InChIKey of (3R,9aS)-1-(4-methylphenyl)sulfonyl-3,4-diphenyl-9,9a-dihydro-3H-benzo[f]indol-2-one?
The InChIKey is LOWCBLACWPWCRA-LMSSTIIKSA-N. The full InChI is InChI=1S/C31H25NO3S/c1-21-16-18-25(19-17-21)36(34,35)32-27-20-24-14-8-9-15-26(24)28(22-10-4-2-5-11-22)30(27)29(31(32)33)23-12-6-3-7-13-23/h2-19,27,29H,20H2,1H3/t27-,29+/m0/s1.
What are the key properties of (3R,9aS)-1-(4-methylphenyl)sulfonyl-3,4-diphenyl-9,9a-dihydro-3H-benzo[f]indol-2-one?
(3R,9aS)-1-(4-methylphenyl)sulfonyl-3,4-diphenyl-9,9a-dihydro-3H-benzo[f]indol-2-one has a molecular weight of 491.61 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9aS)-1-(4-methylphenyl)sulfonyl-3,4-diphenyl-9,9a-dihydro-3H-benzo[f]indol-2-one is sourced from PubChem (CID 139204816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).