2-[1-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]indazol-3-yl]butanoic acid

C25H22ClN3O3 — CID 90450756

IUPAC2-[1-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]indazol-3-yl]butanoic acid
SMILESCCC(C(=O)O)c1nn(Cc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c2ccccc12
InChIInChI=1S/C25H22ClN3O3/c1-2-20(25(31)32)23-21-5-3-4-6-22(21)29(28-23)15-16-7-13-19(14-8-16)27-24(30)17-9-11-18(26)12-10-17/h3-14,20H,2,15H2,1H3,(H,27,30)(H,31,32)
InChIKeyIEHBEGHPMJCWBO-UHFFFAOYSA-N
MW447.92 g/mol
LogP5.57
Rot. Bonds7

About 2-[1-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]indazol-3-yl]butanoic acid

2-[1-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]indazol-3-yl]butanoic acid (PubChem CID 90450756) has the molecular formula C25H22ClN3O3 and a molecular weight of 447.92 g/mol. Its IUPAC name is 2-[1-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]indazol-3-yl]butanoic acid.

Molecular Properties

Compound Name2-[1-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]indazol-3-yl]butanoic acid
PubChem CID90450756
Molecular FormulaC25H22ClN3O3
Molecular Weight447.92 g/mol
Exact Mass447.13
IUPAC Name2-[1-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]indazol-3-yl]butanoic acid
SMILESCCC(C(=O)O)c1nn(Cc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c2ccccc12
InChIInChI=1S/C25H22ClN3O3/c1-2-20(25(31)32)23-21-5-3-4-6-22(21)29(28-23)15-16-7-13-19(14-8-16)27-24(30)17-9-11-18(26)12-10-17/h3-14,20H,2,15H2,1H3,(H,27,30)(H,31,32)
InChIKeyIEHBEGHPMJCWBO-UHFFFAOYSA-N
XLogP5.57
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.92
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]indazol-3-yl]butanoic acid?
The IUPAC name of 2-[1-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]indazol-3-yl]butanoic acid (CID 90450756) is 2-[1-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]indazol-3-yl]butanoic acid.
What is the SMILES notation for 2-[1-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]indazol-3-yl]butanoic acid?
The canonical SMILES for 2-[1-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]indazol-3-yl]butanoic acid is CCC(C(=O)O)c1nn(Cc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c2ccccc12.
What is the InChIKey of 2-[1-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]indazol-3-yl]butanoic acid?
The InChIKey is IEHBEGHPMJCWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O3/c1-2-20(25(31)32)23-21-5-3-4-6-22(21)29(28-23)15-16-7-13-19(14-8-16)27-24(30)17-9-11-18(26)12-10-17/h3-14,20H,2,15H2,1H3,(H,27,30)(H,31,32).
What are the key properties of 2-[1-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]indazol-3-yl]butanoic acid?
2-[1-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]indazol-3-yl]butanoic acid has a molecular weight of 447.92 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]indazol-3-yl]butanoic acid is sourced from PubChem (CID 90450756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).