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

C37H26Cl2N6O4 — CID 158510264

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

1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate (PubChem CID 158510264) has the molecular formula C37H26Cl2N6O4 and a molecular weight of 689.56 g/mol. Its IUPAC name is 1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate.

Molecular Properties

• Compound Name: 1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate
• PubChem CID: 158510264
• Molecular Formula: C37H26Cl2N6O4
• Molecular Weight: 689.56 g/mol
• Exact Mass: 688.14
• IUPAC Name: 1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate
• SMILES: COC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)c2ccccc12.O=C(O)c1nn(Cc2ccc3ncc(Cl)cc3c2)c2ccccc12
• InChI: InChI=1S/C19H14ClN3O2.C18H12ClN3O2/c1-25-19(24)18-15-4-2-3-5-17(15)23(22-18)11-12-6-7-16-13(8-12)9-14(20)10-21-16;19-13-8-12-7-11(5-6-15(12)20-9-13)10-22-16-4-2-1-3-14(16)17(21-22)18(23)24/h2-10H,11H2,1H3;1-9H,10H2,(H,23,24)
• InChIKey: HKYRJQZNUWZRIB-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 125.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.56
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate?

The IUPAC name of 1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate (CID 158510264) is 1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate.

What is the SMILES notation for 1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate?

The canonical SMILES for 1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate is COC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)c2ccccc12.O=C(O)c1nn(Cc2ccc3ncc(Cl)cc3c2)c2ccccc12.

What is the InChIKey of 1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate?

The InChIKey is HKYRJQZNUWZRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O2.C18H12ClN3O2/c1-25-19(24)18-15-4-2-3-5-17(15)23(22-18)11-12-6-7-16-13(8-12)9-14(20)10-21-16;19-13-8-12-7-11(5-6-15(12)20-9-13)10-22-16-4-2-1-3-14(16)17(21-22)18(23)24/h2-10H,11H2,1H3;1-9H,10H2,(H,23,24).

What are the key properties of 1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate?

1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate has a molecular weight of 689.56 g/mol, XLogP of 8.06, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate is sourced from PubChem (CID 158510264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).