4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid

C28H23Cl2N3O6 — CID 163777476

About 4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid

4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid (PubChem CID 163777476) has the molecular formula C28H23Cl2N3O6 and a molecular weight of 568.41 g/mol. Its IUPAC name is 4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid
• PubChem CID: 163777476
• Molecular Formula: C28H23Cl2N3O6
• Molecular Weight: 568.41 g/mol
• Exact Mass: 567.10
• IUPAC Name: 4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid
• SMILES: Cc1c(C(=O)NC(CC(=O)c2c(Cl)cc(C(=O)NCc3cccc(O)c3)cc2Cl)C(=O)O)[nH]c2ccccc12
• InChI: InChI=1S/C28H23Cl2N3O6/c1-14-18-7-2-3-8-21(18)32-25(14)27(37)33-22(28(38)39)12-23(35)24-19(29)10-16(11-20(24)30)26(36)31-13-15-5-4-6-17(34)9-15/h2-11,22,32,34H,12-13H2,1H3,(H,31,36)(H,33,37)(H,38,39)
• InChIKey: NQAQHBJGRVXYOF-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 148.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.41
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid?

The IUPAC name of 4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid (CID 163777476) is 4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid is Cc1c(C(=O)NC(CC(=O)c2c(Cl)cc(C(=O)NCc3cccc(O)c3)cc2Cl)C(=O)O)[nH]c2ccccc12.

What is the InChIKey of 4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid?

The InChIKey is NQAQHBJGRVXYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl2N3O6/c1-14-18-7-2-3-8-21(18)32-25(14)27(37)33-22(28(38)39)12-23(35)24-19(29)10-16(11-20(24)30)26(36)31-13-15-5-4-6-17(34)9-15/h2-11,22,32,34H,12-13H2,1H3,(H,31,36)(H,33,37)(H,38,39).

What are the key properties of 4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid?

4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid has a molecular weight of 568.41 g/mol, XLogP of 4.87, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 163777476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).