3-[[6-[1-(4-methylphenyl)sulfonylindol-6-yl]indol-1-yl]methyl]benzoic acid

C31H24N2O4S — CID 146000353

IUPAC3-[[6-[1-(4-methylphenyl)sulfonylindol-6-yl]indol-1-yl]methyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)n2ccc3ccc(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)cc1
InChIInChI=1S/C31H24N2O4S/c1-21-5-11-28(12-6-21)38(36,37)33-16-14-24-8-10-26(19-30(24)33)25-9-7-23-13-15-32(29(23)18-25)20-22-3-2-4-27(17-22)31(34)35/h2-19H,20H2,1H3,(H,34,35)
InChIKeyJMYPUVLOYLMYLW-UHFFFAOYSA-N
MW520.61 g/mol
LogP6.55
Rot. Bonds6

About 3-[[6-[1-(4-methylphenyl)sulfonylindol-6-yl]indol-1-yl]methyl]benzoic acid

3-[[6-[1-(4-methylphenyl)sulfonylindol-6-yl]indol-1-yl]methyl]benzoic acid (PubChem CID 146000353) has the molecular formula C31H24N2O4S and a molecular weight of 520.61 g/mol. Its IUPAC name is 3-[[6-[1-(4-methylphenyl)sulfonylindol-6-yl]indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[6-[1-(4-methylphenyl)sulfonylindol-6-yl]indol-1-yl]methyl]benzoic acid
PubChem CID146000353
Molecular FormulaC31H24N2O4S
Molecular Weight520.61 g/mol
Exact Mass520.15
IUPAC Name3-[[6-[1-(4-methylphenyl)sulfonylindol-6-yl]indol-1-yl]methyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)n2ccc3ccc(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)cc1
InChIInChI=1S/C31H24N2O4S/c1-21-5-11-28(12-6-21)38(36,37)33-16-14-24-8-10-26(19-30(24)33)25-9-7-23-13-15-32(29(23)18-25)20-22-3-2-4-27(17-22)31(34)35/h2-19H,20H2,1H3,(H,34,35)
InChIKeyJMYPUVLOYLMYLW-UHFFFAOYSA-N
XLogP6.55
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.61
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[1-(4-methylphenyl)sulfonylindol-6-yl]indol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[6-[1-(4-methylphenyl)sulfonylindol-6-yl]indol-1-yl]methyl]benzoic acid (CID 146000353) is 3-[[6-[1-(4-methylphenyl)sulfonylindol-6-yl]indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[6-[1-(4-methylphenyl)sulfonylindol-6-yl]indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[6-[1-(4-methylphenyl)sulfonylindol-6-yl]indol-1-yl]methyl]benzoic acid is Cc1ccc(S(=O)(=O)n2ccc3ccc(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)cc1.
What is the InChIKey of 3-[[6-[1-(4-methylphenyl)sulfonylindol-6-yl]indol-1-yl]methyl]benzoic acid?
The InChIKey is JMYPUVLOYLMYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N2O4S/c1-21-5-11-28(12-6-21)38(36,37)33-16-14-24-8-10-26(19-30(24)33)25-9-7-23-13-15-32(29(23)18-25)20-22-3-2-4-27(17-22)31(34)35/h2-19H,20H2,1H3,(H,34,35).
What are the key properties of 3-[[6-[1-(4-methylphenyl)sulfonylindol-6-yl]indol-1-yl]methyl]benzoic acid?
3-[[6-[1-(4-methylphenyl)sulfonylindol-6-yl]indol-1-yl]methyl]benzoic acid has a molecular weight of 520.61 g/mol, XLogP of 6.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[1-(4-methylphenyl)sulfonylindol-6-yl]indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 146000353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).