4-amino-1-[(4-methylsulfonylphenyl)methyl]-3-phenylindole-2-carboxylic acid

C23H20N2O4S — CID 174521175

IUPAC4-amino-1-[(4-methylsulfonylphenyl)methyl]-3-phenylindole-2-carboxylic acid
SMILESCS(=O)(=O)c1ccc(Cn2c(C(=O)O)c(-c3ccccc3)c3c(N)cccc32)cc1
InChIInChI=1S/C23H20N2O4S/c1-30(28,29)17-12-10-15(11-13-17)14-25-19-9-5-8-18(24)21(19)20(22(25)23(26)27)16-6-3-2-4-7-16/h2-13H,14,24H2,1H3,(H,26,27)
InChIKeyNDQXOANEJYRSPU-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.04
Rot. Bonds5

About 4-amino-1-[(4-methylsulfonylphenyl)methyl]-3-phenylindole-2-carboxylic acid

4-amino-1-[(4-methylsulfonylphenyl)methyl]-3-phenylindole-2-carboxylic acid (PubChem CID 174521175) has the molecular formula C23H20N2O4S and a molecular weight of 420.49 g/mol. Its IUPAC name is 4-amino-1-[(4-methylsulfonylphenyl)methyl]-3-phenylindole-2-carboxylic acid.

Molecular Properties

Compound Name4-amino-1-[(4-methylsulfonylphenyl)methyl]-3-phenylindole-2-carboxylic acid
PubChem CID174521175
Molecular FormulaC23H20N2O4S
Molecular Weight420.49 g/mol
Exact Mass420.11
IUPAC Name4-amino-1-[(4-methylsulfonylphenyl)methyl]-3-phenylindole-2-carboxylic acid
SMILESCS(=O)(=O)c1ccc(Cn2c(C(=O)O)c(-c3ccccc3)c3c(N)cccc32)cc1
InChIInChI=1S/C23H20N2O4S/c1-30(28,29)17-12-10-15(11-13-17)14-25-19-9-5-8-18(24)21(19)20(22(25)23(26)27)16-6-3-2-4-7-16/h2-13H,14,24H2,1H3,(H,26,27)
InChIKeyNDQXOANEJYRSPU-UHFFFAOYSA-N
XLogP4.04
TPSA102.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(4-methylsulfonylphenyl)methyl]-3-phenylindole-2-carboxylic acid?
The IUPAC name of 4-amino-1-[(4-methylsulfonylphenyl)methyl]-3-phenylindole-2-carboxylic acid (CID 174521175) is 4-amino-1-[(4-methylsulfonylphenyl)methyl]-3-phenylindole-2-carboxylic acid.
What is the SMILES notation for 4-amino-1-[(4-methylsulfonylphenyl)methyl]-3-phenylindole-2-carboxylic acid?
The canonical SMILES for 4-amino-1-[(4-methylsulfonylphenyl)methyl]-3-phenylindole-2-carboxylic acid is CS(=O)(=O)c1ccc(Cn2c(C(=O)O)c(-c3ccccc3)c3c(N)cccc32)cc1.
What is the InChIKey of 4-amino-1-[(4-methylsulfonylphenyl)methyl]-3-phenylindole-2-carboxylic acid?
The InChIKey is NDQXOANEJYRSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4S/c1-30(28,29)17-12-10-15(11-13-17)14-25-19-9-5-8-18(24)21(19)20(22(25)23(26)27)16-6-3-2-4-7-16/h2-13H,14,24H2,1H3,(H,26,27).
What are the key properties of 4-amino-1-[(4-methylsulfonylphenyl)methyl]-3-phenylindole-2-carboxylic acid?
4-amino-1-[(4-methylsulfonylphenyl)methyl]-3-phenylindole-2-carboxylic acid has a molecular weight of 420.49 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(4-methylsulfonylphenyl)methyl]-3-phenylindole-2-carboxylic acid is sourced from PubChem (CID 174521175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).