2-(5-chloro-3-phenylindazol-1-yl)butanoic acid

C17H15ClN2O2 — CID 6618897

IUPAC2-(5-chloro-3-phenylindazol-1-yl)butanoic acid
SMILESCCC(C(=O)O)n1nc(-c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C17H15ClN2O2/c1-2-14(17(21)22)20-15-9-8-12(18)10-13(15)16(19-20)11-6-4-3-5-7-11/h3-10,14H,2H2,1H3,(H,21,22)
InChIKeyFADPNYDCLRRTPI-UHFFFAOYSA-N
MW314.77 g/mol
LogP4.39
Rot. Bonds4

About 2-(5-chloro-3-phenylindazol-1-yl)butanoic acid

2-(5-chloro-3-phenylindazol-1-yl)butanoic acid (PubChem CID 6618897) has the molecular formula C17H15ClN2O2 and a molecular weight of 314.77 g/mol. Its IUPAC name is 2-(5-chloro-3-phenylindazol-1-yl)butanoic acid.

Molecular Properties

Compound Name2-(5-chloro-3-phenylindazol-1-yl)butanoic acid
PubChem CID6618897
Molecular FormulaC17H15ClN2O2
Molecular Weight314.77 g/mol
Exact Mass314.08
IUPAC Name2-(5-chloro-3-phenylindazol-1-yl)butanoic acid
SMILESCCC(C(=O)O)n1nc(-c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C17H15ClN2O2/c1-2-14(17(21)22)20-15-9-8-12(18)10-13(15)16(19-20)11-6-4-3-5-7-11/h3-10,14H,2H2,1H3,(H,21,22)
InChIKeyFADPNYDCLRRTPI-UHFFFAOYSA-N
XLogP4.39
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-3-phenylindazol-1-yl)butanoic acid?
The IUPAC name of 2-(5-chloro-3-phenylindazol-1-yl)butanoic acid (CID 6618897) is 2-(5-chloro-3-phenylindazol-1-yl)butanoic acid.
What is the SMILES notation for 2-(5-chloro-3-phenylindazol-1-yl)butanoic acid?
The canonical SMILES for 2-(5-chloro-3-phenylindazol-1-yl)butanoic acid is CCC(C(=O)O)n1nc(-c2ccccc2)c2cc(Cl)ccc21.
What is the InChIKey of 2-(5-chloro-3-phenylindazol-1-yl)butanoic acid?
The InChIKey is FADPNYDCLRRTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O2/c1-2-14(17(21)22)20-15-9-8-12(18)10-13(15)16(19-20)11-6-4-3-5-7-11/h3-10,14H,2H2,1H3,(H,21,22).
What are the key properties of 2-(5-chloro-3-phenylindazol-1-yl)butanoic acid?
2-(5-chloro-3-phenylindazol-1-yl)butanoic acid has a molecular weight of 314.77 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-3-phenylindazol-1-yl)butanoic acid is sourced from PubChem (CID 6618897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).