2-(5-chloro-2H-indazol-3-yl)butanoic acid;4-(1H-indol-3-yl)butanoic acid

C23H24ClN3O4 — CID 67095305

IUPAC2-(5-chloro-2H-indazol-3-yl)butanoic acid;4-(1H-indol-3-yl)butanoic acid
SMILESCCC(C(=O)O)c1[nH]nc2ccc(Cl)cc12.O=C(O)CCCc1c[nH]c2ccccc12
InChIInChI=1S/C12H13NO2.C11H11ClN2O2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11;1-2-7(11(15)16)10-8-5-6(12)3-4-9(8)13-14-10/h1-2,5-6,8,13H,3-4,7H2,(H,14,15);3-5,7H,2H2,1H3,(H,13,14)(H,15,16)
InChIKeyKRAREHIXIOMPDU-UHFFFAOYSA-N
MW441.92 g/mol
LogP5.37
Rot. Bonds7

About 2-(5-chloro-2H-indazol-3-yl)butanoic acid;4-(1H-indol-3-yl)butanoic acid

2-(5-chloro-2H-indazol-3-yl)butanoic acid;4-(1H-indol-3-yl)butanoic acid (PubChem CID 67095305) has the molecular formula C23H24ClN3O4 and a molecular weight of 441.92 g/mol. Its IUPAC name is 2-(5-chloro-2H-indazol-3-yl)butanoic acid;4-(1H-indol-3-yl)butanoic acid.

Molecular Properties

Compound Name2-(5-chloro-2H-indazol-3-yl)butanoic acid;4-(1H-indol-3-yl)butanoic acid
PubChem CID67095305
Molecular FormulaC23H24ClN3O4
Molecular Weight441.92 g/mol
Exact Mass441.15
IUPAC Name2-(5-chloro-2H-indazol-3-yl)butanoic acid;4-(1H-indol-3-yl)butanoic acid
SMILESCCC(C(=O)O)c1[nH]nc2ccc(Cl)cc12.O=C(O)CCCc1c[nH]c2ccccc12
InChIInChI=1S/C12H13NO2.C11H11ClN2O2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11;1-2-7(11(15)16)10-8-5-6(12)3-4-9(8)13-14-10/h1-2,5-6,8,13H,3-4,7H2,(H,14,15);3-5,7H,2H2,1H3,(H,13,14)(H,15,16)
InChIKeyKRAREHIXIOMPDU-UHFFFAOYSA-N
XLogP5.37
TPSA119.07 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.92
LogP ≤ 55.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2H-indazol-3-yl)butanoic acid;4-(1H-indol-3-yl)butanoic acid?
The IUPAC name of 2-(5-chloro-2H-indazol-3-yl)butanoic acid;4-(1H-indol-3-yl)butanoic acid (CID 67095305) is 2-(5-chloro-2H-indazol-3-yl)butanoic acid;4-(1H-indol-3-yl)butanoic acid.
What is the SMILES notation for 2-(5-chloro-2H-indazol-3-yl)butanoic acid;4-(1H-indol-3-yl)butanoic acid?
The canonical SMILES for 2-(5-chloro-2H-indazol-3-yl)butanoic acid;4-(1H-indol-3-yl)butanoic acid is CCC(C(=O)O)c1[nH]nc2ccc(Cl)cc12.O=C(O)CCCc1c[nH]c2ccccc12.
What is the InChIKey of 2-(5-chloro-2H-indazol-3-yl)butanoic acid;4-(1H-indol-3-yl)butanoic acid?
The InChIKey is KRAREHIXIOMPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2.C11H11ClN2O2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11;1-2-7(11(15)16)10-8-5-6(12)3-4-9(8)13-14-10/h1-2,5-6,8,13H,3-4,7H2,(H,14,15);3-5,7H,2H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-(5-chloro-2H-indazol-3-yl)butanoic acid;4-(1H-indol-3-yl)butanoic acid?
2-(5-chloro-2H-indazol-3-yl)butanoic acid;4-(1H-indol-3-yl)butanoic acid has a molecular weight of 441.92 g/mol, XLogP of 5.37, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2H-indazol-3-yl)butanoic acid;4-(1H-indol-3-yl)butanoic acid is sourced from PubChem (CID 67095305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).