2-[3,5-dimethyl-1-[[4-[(1-methylindole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid

C24H24N4O3 — CID 59054516

IUPAC2-[3,5-dimethyl-1-[[4-[(1-methylindole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(NC(=O)c3cc4ccccc4n3C)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C24H24N4O3/c1-15-20(13-23(29)30)16(2)28(26-15)14-17-8-10-19(11-9-17)25-24(31)22-12-18-6-4-5-7-21(18)27(22)3/h4-12H,13-14H2,1-3H3,(H,25,31)(H,29,30)
InChIKeyUSQIYXXYSVMEER-UHFFFAOYSA-N
MW416.48 g/mol
LogP3.92
Rot. Bonds6

About 2-[3,5-dimethyl-1-[[4-[(1-methylindole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid

2-[3,5-dimethyl-1-[[4-[(1-methylindole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid (PubChem CID 59054516) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-[[4-[(1-methylindole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-[[4-[(1-methylindole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid
PubChem CID59054516
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Name2-[3,5-dimethyl-1-[[4-[(1-methylindole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(NC(=O)c3cc4ccccc4n3C)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C24H24N4O3/c1-15-20(13-23(29)30)16(2)28(26-15)14-17-8-10-19(11-9-17)25-24(31)22-12-18-6-4-5-7-21(18)27(22)3/h4-12H,13-14H2,1-3H3,(H,25,31)(H,29,30)
InChIKeyUSQIYXXYSVMEER-UHFFFAOYSA-N
XLogP3.92
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-1-[[4-[(1-methylindole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[3,5-dimethyl-1-[[4-[(1-methylindole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid (CID 59054516) is 2-[3,5-dimethyl-1-[[4-[(1-methylindole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3,5-dimethyl-1-[[4-[(1-methylindole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3,5-dimethyl-1-[[4-[(1-methylindole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid is Cc1nn(Cc2ccc(NC(=O)c3cc4ccccc4n3C)cc2)c(C)c1CC(=O)O.
What is the InChIKey of 2-[3,5-dimethyl-1-[[4-[(1-methylindole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid?
The InChIKey is USQIYXXYSVMEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3/c1-15-20(13-23(29)30)16(2)28(26-15)14-17-8-10-19(11-9-17)25-24(31)22-12-18-6-4-5-7-21(18)27(22)3/h4-12H,13-14H2,1-3H3,(H,25,31)(H,29,30).
What are the key properties of 2-[3,5-dimethyl-1-[[4-[(1-methylindole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid?
2-[3,5-dimethyl-1-[[4-[(1-methylindole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid has a molecular weight of 416.48 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-1-[[4-[(1-methylindole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 59054516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).