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

C27H30N4O3 — CID 59054517

IUPAC2-[3,5-diethyl-1-[[4-[(1-ethylindole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(NC(=O)c3cc4ccccc4n3CC)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C27H30N4O3/c1-4-22-21(16-26(32)33)23(5-2)31(29-22)17-18-11-13-20(14-12-18)28-27(34)25-15-19-9-7-8-10-24(19)30(25)6-3/h7-15H,4-6,16-17H2,1-3H3,(H,28,34)(H,32,33)
InChIKeyMSEXKGMFLLSIHP-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.91
Rot. Bonds9

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

2-[3,5-diethyl-1-[[4-[(1-ethylindole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid (PubChem CID 59054517) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 2-[3,5-diethyl-1-[[4-[(1-ethylindole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-diethyl-1-[[4-[(1-ethylindole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid
PubChem CID59054517
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name2-[3,5-diethyl-1-[[4-[(1-ethylindole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(NC(=O)c3cc4ccccc4n3CC)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C27H30N4O3/c1-4-22-21(16-26(32)33)23(5-2)31(29-22)17-18-11-13-20(14-12-18)28-27(34)25-15-19-9-7-8-10-24(19)30(25)6-3/h7-15H,4-6,16-17H2,1-3H3,(H,28,34)(H,32,33)
InChIKeyMSEXKGMFLLSIHP-UHFFFAOYSA-N
XLogP4.91
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.91
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-ethylindole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[3,5-diethyl-1-[[4-[(1-ethylindole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid (CID 59054517) is 2-[3,5-diethyl-1-[[4-[(1-ethylindole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3,5-diethyl-1-[[4-[(1-ethylindole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3,5-diethyl-1-[[4-[(1-ethylindole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid is CCc1nn(Cc2ccc(NC(=O)c3cc4ccccc4n3CC)cc2)c(CC)c1CC(=O)O.
What is the InChIKey of 2-[3,5-diethyl-1-[[4-[(1-ethylindole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid?
The InChIKey is MSEXKGMFLLSIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-4-22-21(16-26(32)33)23(5-2)31(29-22)17-18-11-13-20(14-12-18)28-27(34)25-15-19-9-7-8-10-24(19)30(25)6-3/h7-15H,4-6,16-17H2,1-3H3,(H,28,34)(H,32,33).
What are the key properties of 2-[3,5-diethyl-1-[[4-[(1-ethylindole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid?
2-[3,5-diethyl-1-[[4-[(1-ethylindole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid has a molecular weight of 458.56 g/mol, XLogP of 4.91, 9 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-ethylindole-2-carbonyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 59054517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).