3-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylindole-2-carboxylic acid

C25H20N2O5S — CID 59364327

IUPAC3-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylindole-2-carboxylic acid
SMILESCOc1ccc2[nH]cc(-c3c(C(=O)O)n(S(=O)(=O)c4ccc(C)cc4)c4ccccc34)c2c1
InChIInChI=1S/C25H20N2O5S/c1-15-7-10-17(11-8-15)33(30,31)27-22-6-4-3-5-18(22)23(24(27)25(28)29)20-14-26-21-12-9-16(32-2)13-19(20)21/h3-14,26H,1-2H3,(H,28,29)
InChIKeyJMOOQYIVLBSNPZ-UHFFFAOYSA-N
MW460.51 g/mol
LogP5.04
Rot. Bonds5

About 3-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylindole-2-carboxylic acid

3-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylindole-2-carboxylic acid (PubChem CID 59364327) has the molecular formula C25H20N2O5S and a molecular weight of 460.51 g/mol. Its IUPAC name is 3-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylindole-2-carboxylic acid.

Molecular Properties

Compound Name3-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylindole-2-carboxylic acid
PubChem CID59364327
Molecular FormulaC25H20N2O5S
Molecular Weight460.51 g/mol
Exact Mass460.11
IUPAC Name3-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylindole-2-carboxylic acid
SMILESCOc1ccc2[nH]cc(-c3c(C(=O)O)n(S(=O)(=O)c4ccc(C)cc4)c4ccccc34)c2c1
InChIInChI=1S/C25H20N2O5S/c1-15-7-10-17(11-8-15)33(30,31)27-22-6-4-3-5-18(22)23(24(27)25(28)29)20-14-26-21-12-9-16(32-2)13-19(20)21/h3-14,26H,1-2H3,(H,28,29)
InChIKeyJMOOQYIVLBSNPZ-UHFFFAOYSA-N
XLogP5.04
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.51
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylindole-2-carboxylic acid with MolForge

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Related Compounds

dilithium;3-(1H-indol-3-yl)-1H-indole-2-carboxylic acid;3-(1H-indol-3-yl)-1-(4-methylphenyl)sulfonylindole-2-carboxylic acid;1-(4-methylphenyl)sulfonyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]indole-2-carboxylic acid;tributyl-[1-(4-methylphenyl)sulfonylindol-3-yl]stannane;dihydroxide
CID 159210874
(5-methoxy-1H-indol-3-yl)-(4-methylphenyl)sulfonylmethanol
CID 66853258
5-methoxy-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-1H-indole
CID 113087575
(1R)-1-(5-methoxy-1H-indol-3-yl)-2-(4-methylphenyl)sulfonyl-3-phenyl-1H-isoquinoline
CID 102455356
2,4-bis(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylindole
CID 102128726
3-hydroxy-1-(4-methylphenyl)sulfonylindole-2-carboxamide
CID 133054783
3-methyl-2-[(5-methyl-1H-indol-3-yl)methyl]-1-(4-methylphenyl)sulfonylindole
CID 118885458
3-fluoro-4-methoxy-1-(4-methylphenyl)sulfonylindole-2-carboxylic acid
CID 162695262
9-[4-(3,6-dimethoxycarbazol-9-yl)sulfonylphenyl]-3,6-dimethoxycarbazole
CID 146530442
5-(5-methoxy-1H-indol-3-yl)-1H-pyrazole-4-carboxylic acid
CID 136986326
[1-(benzenesulfonyl)-3-(4-fluorophenyl)-5-methoxyindol-2-yl]methanol
CID 142660213
1-[3-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]-3-phenylprop-2-yn-1-one
CID 134852452

Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylindole-2-carboxylic acid?
The IUPAC name of 3-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylindole-2-carboxylic acid (CID 59364327) is 3-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylindole-2-carboxylic acid.
What is the SMILES notation for 3-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylindole-2-carboxylic acid?
The canonical SMILES for 3-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylindole-2-carboxylic acid is COc1ccc2[nH]cc(-c3c(C(=O)O)n(S(=O)(=O)c4ccc(C)cc4)c4ccccc34)c2c1.
What is the InChIKey of 3-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylindole-2-carboxylic acid?
The InChIKey is JMOOQYIVLBSNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O5S/c1-15-7-10-17(11-8-15)33(30,31)27-22-6-4-3-5-18(22)23(24(27)25(28)29)20-14-26-21-12-9-16(32-2)13-19(20)21/h3-14,26H,1-2H3,(H,28,29).
What are the key properties of 3-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylindole-2-carboxylic acid?
3-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylindole-2-carboxylic acid has a molecular weight of 460.51 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylindole-2-carboxylic acid is sourced from PubChem (CID 59364327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).