1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylic acid

C18H12ClN3O2 — CID 134177976

IUPAC1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylic acid
SMILESO=C(O)c1nn(Cc2ccc3ncc(Cl)cc3c2)c2ccccc12
InChIInChI=1S/C18H12ClN3O2/c19-13-8-12-7-11(5-6-15(12)20-9-13)10-22-16-4-2-1-3-14(16)17(21-22)18(23)24/h1-9H,10H2,(H,23,24)
InChIKeyFXLQPNWDSUIMEV-UHFFFAOYSA-N
MW337.77 g/mol
LogP3.98
Rot. Bonds3

About 1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylic acid

1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylic acid (PubChem CID 134177976) has the molecular formula C18H12ClN3O2 and a molecular weight of 337.77 g/mol. Its IUPAC name is 1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylic acid
PubChem CID134177976
Molecular FormulaC18H12ClN3O2
Molecular Weight337.77 g/mol
Exact Mass337.06
IUPAC Name1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylic acid
SMILESO=C(O)c1nn(Cc2ccc3ncc(Cl)cc3c2)c2ccccc12
InChIInChI=1S/C18H12ClN3O2/c19-13-8-12-7-11(5-6-15(12)20-9-13)10-22-16-4-2-1-3-14(16)17(21-22)18(23)24/h1-9H,10H2,(H,23,24)
InChIKeyFXLQPNWDSUIMEV-UHFFFAOYSA-N
XLogP3.98
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.77
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylic acid?
The IUPAC name of 1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylic acid (CID 134177976) is 1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylic acid.
What is the SMILES notation for 1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylic acid?
The canonical SMILES for 1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylic acid is O=C(O)c1nn(Cc2ccc3ncc(Cl)cc3c2)c2ccccc12.
What is the InChIKey of 1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylic acid?
The InChIKey is FXLQPNWDSUIMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O2/c19-13-8-12-7-11(5-6-15(12)20-9-13)10-22-16-4-2-1-3-14(16)17(21-22)18(23)24/h1-9H,10H2,(H,23,24).
What are the key properties of 1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylic acid?
1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylic acid has a molecular weight of 337.77 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylic acid is sourced from PubChem (CID 134177976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).