2-[(1-benzylindazol-5-yl)amino]-5-chlorobenzoic acid

C21H16ClN3O2 — CID 90152676

IUPAC2-[(1-benzylindazol-5-yl)amino]-5-chlorobenzoic acid
SMILESO=C(O)c1cc(Cl)ccc1Nc1ccc2c(cnn2Cc2ccccc2)c1
InChIInChI=1S/C21H16ClN3O2/c22-16-6-8-19(18(11-16)21(26)27)24-17-7-9-20-15(10-17)12-23-25(20)13-14-4-2-1-3-5-14/h1-12,24H,13H2,(H,26,27)
InChIKeyLAAYOMHVCKQGTF-UHFFFAOYSA-N
MW377.83 g/mol
LogP5.18
Rot. Bonds5

About 2-[(1-benzylindazol-5-yl)amino]-5-chlorobenzoic acid

2-[(1-benzylindazol-5-yl)amino]-5-chlorobenzoic acid (PubChem CID 90152676) has the molecular formula C21H16ClN3O2 and a molecular weight of 377.83 g/mol. Its IUPAC name is 2-[(1-benzylindazol-5-yl)amino]-5-chlorobenzoic acid.

Molecular Properties

Compound Name2-[(1-benzylindazol-5-yl)amino]-5-chlorobenzoic acid
PubChem CID90152676
Molecular FormulaC21H16ClN3O2
Molecular Weight377.83 g/mol
Exact Mass377.09
IUPAC Name2-[(1-benzylindazol-5-yl)amino]-5-chlorobenzoic acid
SMILESO=C(O)c1cc(Cl)ccc1Nc1ccc2c(cnn2Cc2ccccc2)c1
InChIInChI=1S/C21H16ClN3O2/c22-16-6-8-19(18(11-16)21(26)27)24-17-7-9-20-15(10-17)12-23-25(20)13-14-4-2-1-3-5-14/h1-12,24H,13H2,(H,26,27)
InChIKeyLAAYOMHVCKQGTF-UHFFFAOYSA-N
XLogP5.18
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.83
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylindazol-5-yl)amino]-5-chlorobenzoic acid?
The IUPAC name of 2-[(1-benzylindazol-5-yl)amino]-5-chlorobenzoic acid (CID 90152676) is 2-[(1-benzylindazol-5-yl)amino]-5-chlorobenzoic acid.
What is the SMILES notation for 2-[(1-benzylindazol-5-yl)amino]-5-chlorobenzoic acid?
The canonical SMILES for 2-[(1-benzylindazol-5-yl)amino]-5-chlorobenzoic acid is O=C(O)c1cc(Cl)ccc1Nc1ccc2c(cnn2Cc2ccccc2)c1.
What is the InChIKey of 2-[(1-benzylindazol-5-yl)amino]-5-chlorobenzoic acid?
The InChIKey is LAAYOMHVCKQGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O2/c22-16-6-8-19(18(11-16)21(26)27)24-17-7-9-20-15(10-17)12-23-25(20)13-14-4-2-1-3-5-14/h1-12,24H,13H2,(H,26,27).
What are the key properties of 2-[(1-benzylindazol-5-yl)amino]-5-chlorobenzoic acid?
2-[(1-benzylindazol-5-yl)amino]-5-chlorobenzoic acid has a molecular weight of 377.83 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylindazol-5-yl)amino]-5-chlorobenzoic acid is sourced from PubChem (CID 90152676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).