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

C26H28N4O3 — CID 86766355

IUPAC2-[3,5-diethyl-1-[[4-[(1-methylindole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(NC(=O)c3cc4ccccc4n3C)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C26H28N4O3/c1-4-21-20(15-25(31)32)22(5-2)30(28-21)16-17-10-12-19(13-11-17)27-26(33)24-14-18-8-6-7-9-23(18)29(24)3/h6-14H,4-5,15-16H2,1-3H3,(H,27,33)(H,31,32)
InChIKeyRKPAETNNPDDHDM-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.43
Rot. Bonds8

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

2-[3,5-diethyl-1-[[4-[(1-methylindole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid (PubChem CID 86766355) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 2-[3,5-diethyl-1-[[4-[(1-methylindole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-diethyl-1-[[4-[(1-methylindole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid
PubChem CID86766355
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name2-[3,5-diethyl-1-[[4-[(1-methylindole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(NC(=O)c3cc4ccccc4n3C)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C26H28N4O3/c1-4-21-20(15-25(31)32)22(5-2)30(28-21)16-17-10-12-19(13-11-17)27-26(33)24-14-18-8-6-7-9-23(18)29(24)3/h6-14H,4-5,15-16H2,1-3H3,(H,27,33)(H,31,32)
InChIKeyRKPAETNNPDDHDM-UHFFFAOYSA-N
XLogP4.43
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-diethyl-1-[[4-[(1-methylindole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[3,5-diethyl-1-[[4-[(1-methylindole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid (CID 86766355) is 2-[3,5-diethyl-1-[[4-[(1-methylindole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3,5-diethyl-1-[[4-[(1-methylindole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3,5-diethyl-1-[[4-[(1-methylindole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid is CCc1nn(Cc2ccc(NC(=O)c3cc4ccccc4n3C)cc2)c(CC)c1CC(=O)O.
What is the InChIKey of 2-[3,5-diethyl-1-[[4-[(1-methylindole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid?
The InChIKey is RKPAETNNPDDHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-4-21-20(15-25(31)32)22(5-2)30(28-21)16-17-10-12-19(13-11-17)27-26(33)24-14-18-8-6-7-9-23(18)29(24)3/h6-14H,4-5,15-16H2,1-3H3,(H,27,33)(H,31,32).
What are the key properties of 2-[3,5-diethyl-1-[[4-[(1-methylindole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid?
2-[3,5-diethyl-1-[[4-[(1-methylindole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid has a molecular weight of 444.54 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-diethyl-1-[[4-[(1-methylindole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 86766355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).