1-methyl-3-[2-(N-methyl-4-propan-2-ylanilino)-2-oxoethyl]indole-2-carboxylic acid

C22H24N2O3 — CID 3423834

IUPAC1-methyl-3-[2-(N-methyl-4-propan-2-ylanilino)-2-oxoethyl]indole-2-carboxylic acid
SMILESCC(C)c1ccc(N(C)C(=O)Cc2c(C(=O)O)n(C)c3ccccc23)cc1
InChIInChI=1S/C22H24N2O3/c1-14(2)15-9-11-16(12-10-15)23(3)20(25)13-18-17-7-5-6-8-19(17)24(4)21(18)22(26)27/h5-12,14H,13H2,1-4H3,(H,26,27)
InChIKeySFUMPQYTJQTUFS-UHFFFAOYSA-N
MW364.45 g/mol
LogP4.21
Rot. Bonds5

About 1-methyl-3-[2-(N-methyl-4-propan-2-ylanilino)-2-oxoethyl]indole-2-carboxylic acid

1-methyl-3-[2-(N-methyl-4-propan-2-ylanilino)-2-oxoethyl]indole-2-carboxylic acid (PubChem CID 3423834) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is 1-methyl-3-[2-(N-methyl-4-propan-2-ylanilino)-2-oxoethyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3-[2-(N-methyl-4-propan-2-ylanilino)-2-oxoethyl]indole-2-carboxylic acid
PubChem CID3423834
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name1-methyl-3-[2-(N-methyl-4-propan-2-ylanilino)-2-oxoethyl]indole-2-carboxylic acid
SMILESCC(C)c1ccc(N(C)C(=O)Cc2c(C(=O)O)n(C)c3ccccc23)cc1
InChIInChI=1S/C22H24N2O3/c1-14(2)15-9-11-16(12-10-15)23(3)20(25)13-18-17-7-5-6-8-19(17)24(4)21(18)22(26)27/h5-12,14H,13H2,1-4H3,(H,26,27)
InChIKeySFUMPQYTJQTUFS-UHFFFAOYSA-N
XLogP4.21
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 1-methyl-3-[2-(N-methyl-4-propan-2-ylanilino)-2-oxoethyl]indole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-(N-methyl-4-propan-2-ylanilino)-2-oxoethyl]indole-2-carboxylic acid?
The IUPAC name of 1-methyl-3-[2-(N-methyl-4-propan-2-ylanilino)-2-oxoethyl]indole-2-carboxylic acid (CID 3423834) is 1-methyl-3-[2-(N-methyl-4-propan-2-ylanilino)-2-oxoethyl]indole-2-carboxylic acid.
What is the SMILES notation for 1-methyl-3-[2-(N-methyl-4-propan-2-ylanilino)-2-oxoethyl]indole-2-carboxylic acid?
The canonical SMILES for 1-methyl-3-[2-(N-methyl-4-propan-2-ylanilino)-2-oxoethyl]indole-2-carboxylic acid is CC(C)c1ccc(N(C)C(=O)Cc2c(C(=O)O)n(C)c3ccccc23)cc1.
What is the InChIKey of 1-methyl-3-[2-(N-methyl-4-propan-2-ylanilino)-2-oxoethyl]indole-2-carboxylic acid?
The InChIKey is SFUMPQYTJQTUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-14(2)15-9-11-16(12-10-15)23(3)20(25)13-18-17-7-5-6-8-19(17)24(4)21(18)22(26)27/h5-12,14H,13H2,1-4H3,(H,26,27).
What are the key properties of 1-methyl-3-[2-(N-methyl-4-propan-2-ylanilino)-2-oxoethyl]indole-2-carboxylic acid?
1-methyl-3-[2-(N-methyl-4-propan-2-ylanilino)-2-oxoethyl]indole-2-carboxylic acid has a molecular weight of 364.45 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-(N-methyl-4-propan-2-ylanilino)-2-oxoethyl]indole-2-carboxylic acid is sourced from PubChem (CID 3423834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).