2-[1-[[4-(1H-indole-2-carbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

C23H22N4O3 — CID 59054508

IUPAC2-[1-[[4-(1H-indole-2-carbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(NC(=O)c3cc4ccccc4[nH]3)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C23H22N4O3/c1-14-19(12-22(28)29)15(2)27(26-14)13-16-7-9-18(10-8-16)24-23(30)21-11-17-5-3-4-6-20(17)25-21/h3-11,25H,12-13H2,1-2H3,(H,24,30)(H,28,29)
InChIKeyFHCSVHCTWZJXEX-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.91
Rot. Bonds6

About 2-[1-[[4-(1H-indole-2-carbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

2-[1-[[4-(1H-indole-2-carbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 59054508) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-[1-[[4-(1H-indole-2-carbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-(1H-indole-2-carbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID59054508
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name2-[1-[[4-(1H-indole-2-carbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(NC(=O)c3cc4ccccc4[nH]3)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C23H22N4O3/c1-14-19(12-22(28)29)15(2)27(26-14)13-16-7-9-18(10-8-16)24-23(30)21-11-17-5-3-4-6-20(17)25-21/h3-11,25H,12-13H2,1-2H3,(H,24,30)(H,28,29)
InChIKeyFHCSVHCTWZJXEX-UHFFFAOYSA-N
XLogP3.91
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[1-[[4-(1H-indole-2-carbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic 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 2-[1-[[4-(1H-indole-2-carbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-(1H-indole-2-carbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 59054508) is 2-[1-[[4-(1H-indole-2-carbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-(1H-indole-2-carbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-(1H-indole-2-carbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is Cc1nn(Cc2ccc(NC(=O)c3cc4ccccc4[nH]3)cc2)c(C)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-(1H-indole-2-carbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is FHCSVHCTWZJXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-14-19(12-22(28)29)15(2)27(26-14)13-16-7-9-18(10-8-16)24-23(30)21-11-17-5-3-4-6-20(17)25-21/h3-11,25H,12-13H2,1-2H3,(H,24,30)(H,28,29).
What are the key properties of 2-[1-[[4-(1H-indole-2-carbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[[4-(1H-indole-2-carbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 402.45 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(1H-indole-2-carbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 59054508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).