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

C26H25NO3S — CID 151187651

IUPAC9b-(3-methylphenyl)-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydrobenzo[e]indol-5-one
SMILESCc1ccc(S(=O)(=O)N2CCC3(c4cccc(C)c4)c4ccccc4C(=O)CC23)cc1
InChIInChI=1S/C26H25NO3S/c1-18-10-12-21(13-11-18)31(29,30)27-15-14-26(20-7-5-6-19(2)16-20)23-9-4-3-8-22(23)24(28)17-25(26)27/h3-13,16,25H,14-15,17H2,1-2H3
InChIKeyNFQKYSAXDWLMLW-UHFFFAOYSA-N
MW431.56 g/mol
LogP4.64
Rot. Bonds3

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

9b-(3-methylphenyl)-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydrobenzo[e]indol-5-one (PubChem CID 151187651) has the molecular formula C26H25NO3S and a molecular weight of 431.56 g/mol. Its IUPAC name is 9b-(3-methylphenyl)-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydrobenzo[e]indol-5-one.

Molecular Properties

Compound Name9b-(3-methylphenyl)-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydrobenzo[e]indol-5-one
PubChem CID151187651
Molecular FormulaC26H25NO3S
Molecular Weight431.56 g/mol
Exact Mass431.16
IUPAC Name9b-(3-methylphenyl)-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydrobenzo[e]indol-5-one
SMILESCc1ccc(S(=O)(=O)N2CCC3(c4cccc(C)c4)c4ccccc4C(=O)CC23)cc1
InChIInChI=1S/C26H25NO3S/c1-18-10-12-21(13-11-18)31(29,30)27-15-14-26(20-7-5-6-19(2)16-20)23-9-4-3-8-22(23)24(28)17-25(26)27/h3-13,16,25H,14-15,17H2,1-2H3
InChIKeyNFQKYSAXDWLMLW-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-(3-methylphenyl)-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydrobenzo[e]indol-5-one?
The IUPAC name of 9b-(3-methylphenyl)-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydrobenzo[e]indol-5-one (CID 151187651) is 9b-(3-methylphenyl)-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydrobenzo[e]indol-5-one.
What is the SMILES notation for 9b-(3-methylphenyl)-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydrobenzo[e]indol-5-one?
The canonical SMILES for 9b-(3-methylphenyl)-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydrobenzo[e]indol-5-one is Cc1ccc(S(=O)(=O)N2CCC3(c4cccc(C)c4)c4ccccc4C(=O)CC23)cc1.
What is the InChIKey of 9b-(3-methylphenyl)-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydrobenzo[e]indol-5-one?
The InChIKey is NFQKYSAXDWLMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO3S/c1-18-10-12-21(13-11-18)31(29,30)27-15-14-26(20-7-5-6-19(2)16-20)23-9-4-3-8-22(23)24(28)17-25(26)27/h3-13,16,25H,14-15,17H2,1-2H3.
What are the key properties of 9b-(3-methylphenyl)-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydrobenzo[e]indol-5-one?
9b-(3-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-(3-methylphenyl)-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydrobenzo[e]indol-5-one is sourced from PubChem (CID 151187651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).