2-[1-[[4-[(1,3-dimethylindole-2-carbonyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid

C27H30N4O3 — CID 86766356

IUPAC2-[1-[[4-[(1,3-dimethylindole-2-carbonyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(NC(=O)c3c(C)c4ccccc4n3C)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C27H30N4O3/c1-5-22-21(15-25(32)33)23(6-2)31(29-22)16-18-11-13-19(14-12-18)28-27(34)26-17(3)20-9-7-8-10-24(20)30(26)4/h7-14H,5-6,15-16H2,1-4H3,(H,28,34)(H,32,33)
InChIKeySUDUGVNYPWKVEQ-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.74
Rot. Bonds8

About 2-[1-[[4-[(1,3-dimethylindole-2-carbonyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid

2-[1-[[4-[(1,3-dimethylindole-2-carbonyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (PubChem CID 86766356) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 2-[1-[[4-[(1,3-dimethylindole-2-carbonyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-[(1,3-dimethylindole-2-carbonyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
PubChem CID86766356
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name2-[1-[[4-[(1,3-dimethylindole-2-carbonyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(NC(=O)c3c(C)c4ccccc4n3C)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C27H30N4O3/c1-5-22-21(15-25(32)33)23(6-2)31(29-22)16-18-11-13-19(14-12-18)28-27(34)26-17(3)20-9-7-8-10-24(20)30(26)4/h7-14H,5-6,15-16H2,1-4H3,(H,28,34)(H,32,33)
InChIKeySUDUGVNYPWKVEQ-UHFFFAOYSA-N
XLogP4.74
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[1-[[4-[(1,3-dimethylindole-2-carbonyl)amino]phenyl]methyl]-3,5-diethylpyrazol-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

Related Compounds

2-[3-[[4-(4-Butanoyl-5-methylpyrazol-1-yl)phenyl]carbamoyl]-5-methylindol-1-yl]acetic acid
CID 66575818
3-[1-(4-Carbamoyl-2-methylphenyl)-5-[4-(2-methylpyrazol-3-yl)phenyl]pyrrol-2-yl]propanoic acid
CID 46180873
N-hydroxy-5-(1-methylindole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxamide
CID 58465705
2-[1-[[4-[(1-Benzylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 57521297
(1-(2-fluoro-4-[(1H-indole-2-carbonyl)amino]benzyl)-3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 59054497
(1-(4-[(1-Ethyl-5-fluoro-1H-indole-2-carbonyl)amino]-2-fluorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 59054503
2-[1-[[2-chloro-4-(1H-indole-2-carbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 59054504
2-[1-[[4-[(1-Benzylindole-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 59054505
2-[1-[[4-(1H-indole-2-carbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 59054508
2-[1-[[4-[(6-fluoro-1H-indole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 59054513
2-[3,5-Dimethyl-1-[[4-[(1-methylindole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 59054516
2-[3,5-Diethyl-1-[[4-[(1-ethylindole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 59054517

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[(1,3-dimethylindole-2-carbonyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-[(1,3-dimethylindole-2-carbonyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (CID 86766356) is 2-[1-[[4-[(1,3-dimethylindole-2-carbonyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-[(1,3-dimethylindole-2-carbonyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-[(1,3-dimethylindole-2-carbonyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is CCc1nn(Cc2ccc(NC(=O)c3c(C)c4ccccc4n3C)cc2)c(CC)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-[(1,3-dimethylindole-2-carbonyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The InChIKey is SUDUGVNYPWKVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-5-22-21(15-25(32)33)23(6-2)31(29-22)16-18-11-13-19(14-12-18)28-27(34)26-17(3)20-9-7-8-10-24(20)30(26)4/h7-14H,5-6,15-16H2,1-4H3,(H,28,34)(H,32,33).
What are the key properties of 2-[1-[[4-[(1,3-dimethylindole-2-carbonyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
2-[1-[[4-[(1,3-dimethylindole-2-carbonyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid has a molecular weight of 458.56 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-[(1,3-dimethylindole-2-carbonyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 86766356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).