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

C25H26N4O3 — CID 86766354

IUPAC2-[3,5-diethyl-1-[[4-(1H-indole-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(NC(=O)c3cc4ccccc4[nH]3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C25H26N4O3/c1-3-20-19(14-24(30)31)23(4-2)29(28-20)15-16-9-11-18(12-10-16)26-25(32)22-13-17-7-5-6-8-21(17)27-22/h5-13,27H,3-4,14-15H2,1-2H3,(H,26,32)(H,30,31)
InChIKeyWXLSYQMNEREVCC-UHFFFAOYSA-N
MW430.51 g/mol
LogP4.42
Rot. Bonds8

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

2-[3,5-diethyl-1-[[4-(1H-indole-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid (PubChem CID 86766354) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 2-[3,5-diethyl-1-[[4-(1H-indole-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-diethyl-1-[[4-(1H-indole-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
PubChem CID86766354
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name2-[3,5-diethyl-1-[[4-(1H-indole-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(NC(=O)c3cc4ccccc4[nH]3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C25H26N4O3/c1-3-20-19(14-24(30)31)23(4-2)29(28-20)15-16-9-11-18(12-10-16)26-25(32)22-13-17-7-5-6-8-21(17)27-22/h5-13,27H,3-4,14-15H2,1-2H3,(H,26,32)(H,30,31)
InChIKeyWXLSYQMNEREVCC-UHFFFAOYSA-N
XLogP4.42
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[3,5-diethyl-1-[[4-(1H-indole-2-carbonylamino)phenyl]methyl]pyrazol-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-[3,5-diethyl-1-[[4-(1H-indole-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[3,5-diethyl-1-[[4-(1H-indole-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid (CID 86766354) is 2-[3,5-diethyl-1-[[4-(1H-indole-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3,5-diethyl-1-[[4-(1H-indole-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3,5-diethyl-1-[[4-(1H-indole-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid is CCc1nn(Cc2ccc(NC(=O)c3cc4ccccc4[nH]3)cc2)c(CC)c1CC(=O)O.
What is the InChIKey of 2-[3,5-diethyl-1-[[4-(1H-indole-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid?
The InChIKey is WXLSYQMNEREVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-3-20-19(14-24(30)31)23(4-2)29(28-20)15-16-9-11-18(12-10-16)26-25(32)22-13-17-7-5-6-8-21(17)27-22/h5-13,27H,3-4,14-15H2,1-2H3,(H,26,32)(H,30,31).
What are the key properties of 2-[3,5-diethyl-1-[[4-(1H-indole-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid?
2-[3,5-diethyl-1-[[4-(1H-indole-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid has a molecular weight of 430.51 g/mol, XLogP of 4.42, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-diethyl-1-[[4-(1H-indole-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 86766354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).