2-[4-[[[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]phenyl]acetic acid

C25H24N4O5 — CID 45377138

IUPAC2-[4-[[[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]phenyl]acetic acid
SMILESCCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(CC(=O)O)cc4)nn3C)ccc2[nH]1
InChIInChI=1S/C25H24N4O5/c1-3-34-25(33)21-12-18-11-17(8-9-19(18)27-21)22-13-20(28-29(22)2)24(32)26-14-16-6-4-15(5-7-16)10-23(30)31/h4-9,11-13,27H,3,10,14H2,1-2H3,(H,26,32)(H,30,31)
InChIKeyUHHFYGOUQISNPH-UHFFFAOYSA-N
MW460.49 g/mol
LogP3.30
Rot. Bonds8

About 2-[4-[[[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]phenyl]acetic acid

2-[4-[[[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]phenyl]acetic acid (PubChem CID 45377138) has the molecular formula C25H24N4O5 and a molecular weight of 460.49 g/mol. Its IUPAC name is 2-[4-[[[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]phenyl]acetic acid
PubChem CID45377138
Molecular FormulaC25H24N4O5
Molecular Weight460.49 g/mol
Exact Mass460.17
IUPAC Name2-[4-[[[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]phenyl]acetic acid
SMILESCCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(CC(=O)O)cc4)nn3C)ccc2[nH]1
InChIInChI=1S/C25H24N4O5/c1-3-34-25(33)21-12-18-11-17(8-9-19(18)27-21)22-13-20(28-29(22)2)24(32)26-14-16-6-4-15(5-7-16)10-23(30)31/h4-9,11-13,27H,3,10,14H2,1-2H3,(H,26,32)(H,30,31)
InChIKeyUHHFYGOUQISNPH-UHFFFAOYSA-N
XLogP3.30
TPSA126.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]phenyl]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

ethyl 5-[2-[(4-phenylmethoxycarbonylphenyl)methylcarbamoyl]-4-pyridinyl]-1H-indole-2-carboxylate
CID 66989065
4-[[[5-(1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid
CID 56850410
4-[3-[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazol-3-yl]-3-oxopropyl]benzoic acid;4-[3-[1-methyl-5-(2-pyridin-4-yl-1H-indol-5-yl)pyrazol-3-yl]-3-oxopropyl]benzoic acid
CID 161165798
4-[[[1-methyl-5-(2-pyrimidin-4-yl-1H-indol-5-yl)pyrazole-3-carbonyl]amino]methyl]benzoic acid
CID 86766582
ethyl 5-(1-propylpyrazol-4-yl)-1H-indole-2-carboxylate
CID 175663715
ethyl 5-(2-hydroxyethyl)-1H-indole-2-carboxylate
CID 68691266
5-(4-tert-butylphenyl)-N-[(4-fluorophenyl)methyl]-1-methylpyrazole-3-carboxamide
CID 46105017
2-[4-[[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]methyl]phenyl]acetic acid
CID 10760306
5-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrazole-3-carboxamide
CID 110336840
ethyl 5-(4-cyanophenyl)-1H-indole-2-carboxylate
CID 68700480
1-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
CID 135887171
5-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-1-methylpyrazole-3-carboxamide
CID 110336837

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]phenyl]acetic acid (CID 45377138) is 2-[4-[[[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]phenyl]acetic acid is CCOC(=O)c1cc2cc(-c3cc(C(=O)NCc4ccc(CC(=O)O)cc4)nn3C)ccc2[nH]1.
What is the InChIKey of 2-[4-[[[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]phenyl]acetic acid?
The InChIKey is UHHFYGOUQISNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5/c1-3-34-25(33)21-12-18-11-17(8-9-19(18)27-21)22-13-20(28-29(22)2)24(32)26-14-16-6-4-15(5-7-16)10-23(30)31/h4-9,11-13,27H,3,10,14H2,1-2H3,(H,26,32)(H,30,31).
What are the key properties of 2-[4-[[[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]phenyl]acetic acid?
2-[4-[[[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]phenyl]acetic acid has a molecular weight of 460.49 g/mol, XLogP of 3.30, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 45377138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).