1-methyl-3-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-3-phenylindol-2-one

C31H26N2O3S — CID 162418055

IUPAC1-methyl-3-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-3-phenylindol-2-one
SMILESCc1ccc(S(=O)(=O)n2cc(CC3(c4ccccc4)C(=O)N(C)c4ccccc43)c3ccccc32)cc1
InChIInChI=1S/C31H26N2O3S/c1-22-16-18-25(19-17-22)37(35,36)33-21-23(26-12-6-8-14-28(26)33)20-31(24-10-4-3-5-11-24)27-13-7-9-15-29(27)32(2)30(31)34/h3-19,21H,20H2,1-2H3
InChIKeyDIVXFAUIHBESTB-UHFFFAOYSA-N
MW506.63 g/mol
LogP5.69
Rot. Bonds5

About 1-methyl-3-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-3-phenylindol-2-one

1-methyl-3-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-3-phenylindol-2-one (PubChem CID 162418055) has the molecular formula C31H26N2O3S and a molecular weight of 506.63 g/mol. Its IUPAC name is 1-methyl-3-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-3-phenylindol-2-one.

Molecular Properties

Compound Name1-methyl-3-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-3-phenylindol-2-one
PubChem CID162418055
Molecular FormulaC31H26N2O3S
Molecular Weight506.63 g/mol
Exact Mass506.17
IUPAC Name1-methyl-3-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-3-phenylindol-2-one
SMILESCc1ccc(S(=O)(=O)n2cc(CC3(c4ccccc4)C(=O)N(C)c4ccccc43)c3ccccc32)cc1
InChIInChI=1S/C31H26N2O3S/c1-22-16-18-25(19-17-22)37(35,36)33-21-23(26-12-6-8-14-28(26)33)20-31(24-10-4-3-5-11-24)27-13-7-9-15-29(27)32(2)30(31)34/h3-19,21H,20H2,1-2H3
InChIKeyDIVXFAUIHBESTB-UHFFFAOYSA-N
XLogP5.69
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.63
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-3-phenylindol-2-one?
The IUPAC name of 1-methyl-3-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-3-phenylindol-2-one (CID 162418055) is 1-methyl-3-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-3-phenylindol-2-one.
What is the SMILES notation for 1-methyl-3-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-3-phenylindol-2-one?
The canonical SMILES for 1-methyl-3-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-3-phenylindol-2-one is Cc1ccc(S(=O)(=O)n2cc(CC3(c4ccccc4)C(=O)N(C)c4ccccc43)c3ccccc32)cc1.
What is the InChIKey of 1-methyl-3-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-3-phenylindol-2-one?
The InChIKey is DIVXFAUIHBESTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O3S/c1-22-16-18-25(19-17-22)37(35,36)33-21-23(26-12-6-8-14-28(26)33)20-31(24-10-4-3-5-11-24)27-13-7-9-15-29(27)32(2)30(31)34/h3-19,21H,20H2,1-2H3.
What are the key properties of 1-methyl-3-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-3-phenylindol-2-one?
1-methyl-3-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-3-phenylindol-2-one has a molecular weight of 506.63 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-3-phenylindol-2-one is sourced from PubChem (CID 162418055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).