9b-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydrobenzo[e]indol-5-one

C26H25NO3S — CID 152573157

IUPAC9b-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydrobenzo[e]indol-5-one
SMILESCc1ccc(C23CCN(S(=O)(=O)c4ccc(C)cc4)C2CC(=O)c2ccccc23)cc1
InChIInChI=1S/C26H25NO3S/c1-18-7-11-20(12-8-18)26-15-16-27(31(29,30)21-13-9-19(2)10-14-21)25(26)17-24(28)22-5-3-4-6-23(22)26/h3-14,25H,15-17H2,1-2H3
InChIKeyYRXMJFREVBEPLL-UHFFFAOYSA-N
MW431.56 g/mol
LogP4.64
Rot. Bonds3

About 9b-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydrobenzo[e]indol-5-one

9b-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydrobenzo[e]indol-5-one (PubChem CID 152573157) has the molecular formula C26H25NO3S and a molecular weight of 431.56 g/mol. Its IUPAC name is 9b-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydrobenzo[e]indol-5-one.

Molecular Properties

Compound Name9b-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydrobenzo[e]indol-5-one
PubChem CID152573157
Molecular FormulaC26H25NO3S
Molecular Weight431.56 g/mol
Exact Mass431.16
IUPAC Name9b-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydrobenzo[e]indol-5-one
SMILESCc1ccc(C23CCN(S(=O)(=O)c4ccc(C)cc4)C2CC(=O)c2ccccc23)cc1
InChIInChI=1S/C26H25NO3S/c1-18-7-11-20(12-8-18)26-15-16-27(31(29,30)21-13-9-19(2)10-14-21)25(26)17-24(28)22-5-3-4-6-23(22)26/h3-14,25H,15-17H2,1-2H3
InChIKeyYRXMJFREVBEPLL-UHFFFAOYSA-N
XLogP4.64
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9b-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydrobenzo[e]indol-5-one?
The IUPAC name of 9b-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydrobenzo[e]indol-5-one (CID 152573157) is 9b-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydrobenzo[e]indol-5-one.
What is the SMILES notation for 9b-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydrobenzo[e]indol-5-one?
The canonical SMILES for 9b-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydrobenzo[e]indol-5-one is Cc1ccc(C23CCN(S(=O)(=O)c4ccc(C)cc4)C2CC(=O)c2ccccc23)cc1.
What is the InChIKey of 9b-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydrobenzo[e]indol-5-one?
The InChIKey is YRXMJFREVBEPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO3S/c1-18-7-11-20(12-8-18)26-15-16-27(31(29,30)21-13-9-19(2)10-14-21)25(26)17-24(28)22-5-3-4-6-23(22)26/h3-14,25H,15-17H2,1-2H3.
What are the key properties of 9b-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydrobenzo[e]indol-5-one?
9b-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydrobenzo[e]indol-5-one has a molecular weight of 431.56 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9b-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydrobenzo[e]indol-5-one is sourced from PubChem (CID 152573157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).