1-[(2,4-dichlorophenyl)methyl]indole-3-carboxylic acid;methyl 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate

C32H23Cl4N3O4 — CID 158517808

About 1-[(2,4-dichlorophenyl)methyl]indole-3-carboxylic acid;methyl 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate

1-[(2,4-dichlorophenyl)methyl]indole-3-carboxylic acid;methyl 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate (PubChem CID 158517808) has the molecular formula C32H23Cl4N3O4 and a molecular weight of 655.37 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]indole-3-carboxylic acid;methyl 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate.

Molecular Properties

• Compound Name: 1-[(2,4-dichlorophenyl)methyl]indole-3-carboxylic acid;methyl 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate
• PubChem CID: 158517808
• Molecular Formula: C32H23Cl4N3O4
• Molecular Weight: 655.37 g/mol
• Exact Mass: 653.04
• IUPAC Name: 1-[(2,4-dichlorophenyl)methyl]indole-3-carboxylic acid;methyl 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate
• SMILES: COC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12.O=C(O)c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12
• InChI: InChI=1S/C16H12Cl2N2O2.C16H11Cl2NO2/c1-22-16(21)15-12-4-2-3-5-14(12)20(19-15)9-10-6-7-11(17)8-13(10)18;17-11-6-5-10(14(18)7-11)8-19-9-13(16(20)21)12-3-1-2-4-15(12)19/h2-8H,9H2,1H3;1-7,9H,8H2,(H,20,21)
• InChIKey: HLVOYTOOWKOZSK-UHFFFAOYSA-N
• XLogP: 8.87
• TPSA: 86.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.37
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methyl]indole-3-carboxylic acid;methyl 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate?

The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]indole-3-carboxylic acid;methyl 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate (CID 158517808) is 1-[(2,4-dichlorophenyl)methyl]indole-3-carboxylic acid;methyl 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate.

What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]indole-3-carboxylic acid;methyl 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate?

The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]indole-3-carboxylic acid;methyl 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate is COC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12.O=C(O)c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12.

What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]indole-3-carboxylic acid;methyl 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate?

The InChIKey is HLVOYTOOWKOZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2O2.C16H11Cl2NO2/c1-22-16(21)15-12-4-2-3-5-14(12)20(19-15)9-10-6-7-11(17)8-13(10)18;17-11-6-5-10(14(18)7-11)8-19-9-13(16(20)21)12-3-1-2-4-15(12)19/h2-8H,9H2,1H3;1-7,9H,8H2,(H,20,21).

What are the key properties of 1-[(2,4-dichlorophenyl)methyl]indole-3-carboxylic acid;methyl 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate?

1-[(2,4-dichlorophenyl)methyl]indole-3-carboxylic acid;methyl 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate has a molecular weight of 655.37 g/mol, XLogP of 8.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,4-dichlorophenyl)methyl]indole-3-carboxylic acid;methyl 1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate is sourced from PubChem (CID 158517808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).