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

C25H26N4O3 — CID 86766352

IUPAC2-[1-[[4-[(1-ethylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCCn1c(C(=O)Nc2ccc(Cn3nc(C)c(CC(=O)O)c3C)cc2)cc2ccccc21
InChIInChI=1S/C25H26N4O3/c1-4-28-22-8-6-5-7-19(22)13-23(28)25(32)26-20-11-9-18(10-12-20)15-29-17(3)21(14-24(30)31)16(2)27-29/h5-13H,4,14-15H2,1-3H3,(H,26,32)(H,30,31)
InChIKeyIYPYSFNNMMLSIV-UHFFFAOYSA-N
MW430.51 g/mol
LogP4.40
Rot. Bonds7

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

2-[1-[[4-[(1-ethylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 86766352) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 2-[1-[[4-[(1-ethylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-[(1-ethylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID86766352
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name2-[1-[[4-[(1-ethylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCCn1c(C(=O)Nc2ccc(Cn3nc(C)c(CC(=O)O)c3C)cc2)cc2ccccc21
InChIInChI=1S/C25H26N4O3/c1-4-28-22-8-6-5-7-19(22)13-23(28)25(32)26-20-11-9-18(10-12-20)15-29-17(3)21(14-24(30)31)16(2)27-29/h5-13H,4,14-15H2,1-3H3,(H,26,32)(H,30,31)
InChIKeyIYPYSFNNMMLSIV-UHFFFAOYSA-N
XLogP4.40
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[(1-ethylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-[(1-ethylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 86766352) is 2-[1-[[4-[(1-ethylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-[(1-ethylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-[(1-ethylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is CCn1c(C(=O)Nc2ccc(Cn3nc(C)c(CC(=O)O)c3C)cc2)cc2ccccc21.
What is the InChIKey of 2-[1-[[4-[(1-ethylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is IYPYSFNNMMLSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-4-28-22-8-6-5-7-19(22)13-23(28)25(32)26-20-11-9-18(10-12-20)15-29-17(3)21(14-24(30)31)16(2)27-29/h5-13H,4,14-15H2,1-3H3,(H,26,32)(H,30,31).
What are the key properties of 2-[1-[[4-[(1-ethylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[[4-[(1-ethylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 430.51 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-[(1-ethylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 86766352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).