4-[[4-[2-[methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]carbamoyl]-3-[(4-oxochromene-2-carbonyl)amino]benzoic acid

C₃₆H₃₁N₅O₆ — CID 163249004

About 4-[[4-[2-[methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]carbamoyl]-3-[(4-oxochromene-2-carbonyl)amino]benzoic acid

4-[[4-[2-[methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]carbamoyl]-3-[(4-oxochromene-2-carbonyl)amino]benzoic acid (PubChem CID 163249004) has the molecular formula C₃₆H₃₁N₅O₆ and a molecular weight of 629.67 g/mol. Its IUPAC name is 4-[[4-[2-[methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]carbamoyl]-3-[(4-oxochromene-2-carbonyl)amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[2-[methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]carbamoyl]-3-[(4-oxochromene-2-carbonyl)amino]benzoic acid
• PubChem CID: 163249004
• Molecular Formula: C₃₆H₃₁N₅O₆
• Molecular Weight: 629.67 g/mol
• Exact Mass: 629.23
• IUPAC Name: 4-[[4-[2-[methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]carbamoyl]-3-[(4-oxochromene-2-carbonyl)amino]benzoic acid
• SMILES: CN(CCc1ccc(NC(=O)c2ccc(C(=O)O)cc2NC(=O)c2cc(=O)c3ccccc3o2)cc1)Cc1ccc2c(cnn2C)c1
• InChI: InChI=1S/C36H31N5O6/c1-40(21-23-9-14-30-25(17-23)20-37-41(30)2)16-15-22-7-11-26(12-8-22)38-34(43)27-13-10-24(36(45)46)18-29(27)39-35(44)33-19-31(42)28-5-3-4-6-32(28)47-33/h3-14,17-20H,15-16,21H2,1-2H3,(H,38,43)(H,39,44)(H,45,46)
• InChIKey: VGYKXPIXMQQWBH-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 146.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.67
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]carbamoyl]-3-[(4-oxochromene-2-carbonyl)amino]benzoic acid?

The IUPAC name of 4-[[4-[2-[methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]carbamoyl]-3-[(4-oxochromene-2-carbonyl)amino]benzoic acid (CID 163249004) is 4-[[4-[2-[methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]carbamoyl]-3-[(4-oxochromene-2-carbonyl)amino]benzoic acid.

What is the SMILES notation for 4-[[4-[2-[methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]carbamoyl]-3-[(4-oxochromene-2-carbonyl)amino]benzoic acid?

The canonical SMILES for 4-[[4-[2-[methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]carbamoyl]-3-[(4-oxochromene-2-carbonyl)amino]benzoic acid is CN(CCc1ccc(NC(=O)c2ccc(C(=O)O)cc2NC(=O)c2cc(=O)c3ccccc3o2)cc1)Cc1ccc2c(cnn2C)c1.

What is the InChIKey of 4-[[4-[2-[methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]carbamoyl]-3-[(4-oxochromene-2-carbonyl)amino]benzoic acid?

The InChIKey is VGYKXPIXMQQWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N5O6/c1-40(21-23-9-14-30-25(17-23)20-37-41(30)2)16-15-22-7-11-26(12-8-22)38-34(43)27-13-10-24(36(45)46)18-29(27)39-35(44)33-19-31(42)28-5-3-4-6-32(28)47-33/h3-14,17-20H,15-16,21H2,1-2H3,(H,38,43)(H,39,44)(H,45,46).

What are the key properties of 4-[[4-[2-[methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]carbamoyl]-3-[(4-oxochromene-2-carbonyl)amino]benzoic acid?

4-[[4-[2-[methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]carbamoyl]-3-[(4-oxochromene-2-carbonyl)amino]benzoic acid has a molecular weight of 629.67 g/mol, XLogP of 5.56, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-[methyl-[(1-methylindazol-5-yl)methyl]amino]ethyl]phenyl]carbamoyl]-3-[(4-oxochromene-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 163249004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163249004 — identifiers, structure, computed properties (public domain)

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