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

C25H20N2O5S — CID 68888759

IUPAC3-(5-methoxy-1H-indol-3-yl)-4-(4-methylphenyl)sulfonyl-1H-indole-2-carboxylic acid
SMILESCOc1ccc2[nH]cc(-c3c(C(=O)O)[nH]c4cccc(S(=O)(=O)c5ccc(C)cc5)c34)c2c1
InChIInChI=1S/C25H20N2O5S/c1-14-6-9-16(10-7-14)33(30,31)21-5-3-4-20-23(21)22(24(27-20)25(28)29)18-13-26-19-11-8-15(32-2)12-17(18)19/h3-13,26-27H,1-2H3,(H,28,29)
InChIKeyXRLBBUUQKJVNLS-UHFFFAOYSA-N
MW460.51 g/mol
LogP5.16
Rot. Bonds5

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

3-(5-methoxy-1H-indol-3-yl)-4-(4-methylphenyl)sulfonyl-1H-indole-2-carboxylic acid (PubChem CID 68888759) 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)-4-(4-methylphenyl)sulfonyl-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(5-methoxy-1H-indol-3-yl)-4-(4-methylphenyl)sulfonyl-1H-indole-2-carboxylic acid
PubChem CID68888759
Molecular FormulaC25H20N2O5S
Molecular Weight460.51 g/mol
Exact Mass460.11
IUPAC Name3-(5-methoxy-1H-indol-3-yl)-4-(4-methylphenyl)sulfonyl-1H-indole-2-carboxylic acid
SMILESCOc1ccc2[nH]cc(-c3c(C(=O)O)[nH]c4cccc(S(=O)(=O)c5ccc(C)cc5)c34)c2c1
InChIInChI=1S/C25H20N2O5S/c1-14-6-9-16(10-7-14)33(30,31)21-5-3-4-20-23(21)22(24(27-20)25(28)29)18-13-26-19-11-8-15(32-2)12-17(18)19/h3-13,26-27H,1-2H3,(H,28,29)
InChIKeyXRLBBUUQKJVNLS-UHFFFAOYSA-N
XLogP5.16
TPSA112.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.51
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-1H-indol-3-yl)-4-(4-methylphenyl)sulfonyl-1H-indole-2-carboxylic acid?
The IUPAC name of 3-(5-methoxy-1H-indol-3-yl)-4-(4-methylphenyl)sulfonyl-1H-indole-2-carboxylic acid (CID 68888759) is 3-(5-methoxy-1H-indol-3-yl)-4-(4-methylphenyl)sulfonyl-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-(5-methoxy-1H-indol-3-yl)-4-(4-methylphenyl)sulfonyl-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-(5-methoxy-1H-indol-3-yl)-4-(4-methylphenyl)sulfonyl-1H-indole-2-carboxylic acid is COc1ccc2[nH]cc(-c3c(C(=O)O)[nH]c4cccc(S(=O)(=O)c5ccc(C)cc5)c34)c2c1.
What is the InChIKey of 3-(5-methoxy-1H-indol-3-yl)-4-(4-methylphenyl)sulfonyl-1H-indole-2-carboxylic acid?
The InChIKey is XRLBBUUQKJVNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O5S/c1-14-6-9-16(10-7-14)33(30,31)21-5-3-4-20-23(21)22(24(27-20)25(28)29)18-13-26-19-11-8-15(32-2)12-17(18)19/h3-13,26-27H,1-2H3,(H,28,29).
What are the key properties of 3-(5-methoxy-1H-indol-3-yl)-4-(4-methylphenyl)sulfonyl-1H-indole-2-carboxylic acid?
3-(5-methoxy-1H-indol-3-yl)-4-(4-methylphenyl)sulfonyl-1H-indole-2-carboxylic acid has a molecular weight of 460.51 g/mol, XLogP of 5.16, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-1H-indol-3-yl)-4-(4-methylphenyl)sulfonyl-1H-indole-2-carboxylic acid is sourced from PubChem (CID 68888759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).