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

C27H22Cl2N4O6 — CID 146365755

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

2-[(3-amino-1H-indole-2-carbonyl)amino]-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-4-oxobutanoic acid (PubChem CID 146365755) has the molecular formula C27H22Cl2N4O6 and a molecular weight of 569.40 g/mol. Its IUPAC name is 2-[(3-amino-1H-indole-2-carbonyl)amino]-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 2-[(3-amino-1H-indole-2-carbonyl)amino]-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-4-oxobutanoic acid
• PubChem CID: 146365755
• Molecular Formula: C27H22Cl2N4O6
• Molecular Weight: 569.40 g/mol
• Exact Mass: 568.09
• IUPAC Name: 2-[(3-amino-1H-indole-2-carbonyl)amino]-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-4-oxobutanoic acid
• SMILES: Nc1c(C(=O)NC(CC(=O)c2c(Cl)cc(C(=O)NCc3cccc(O)c3)cc2Cl)C(=O)O)[nH]c2ccccc12
• InChI: InChI=1S/C27H22Cl2N4O6/c28-17-9-14(25(36)31-12-13-4-3-5-15(34)8-13)10-18(29)22(17)21(35)11-20(27(38)39)33-26(37)24-23(30)16-6-1-2-7-19(16)32-24/h1-10,20,32,34H,11-12,30H2,(H,31,36)(H,33,37)(H,38,39)
• InChIKey: YCUFAPMOIVDMJB-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 174.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.40
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(3-amino-1H-indole-2-carbonyl)amino]-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-4-oxobutanoic acid (CID 146365755) is 2-[(3-amino-1H-indole-2-carbonyl)amino]-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-4-oxobutanoic acid.

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

The canonical SMILES for 2-[(3-amino-1H-indole-2-carbonyl)amino]-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-4-oxobutanoic acid is Nc1c(C(=O)NC(CC(=O)c2c(Cl)cc(C(=O)NCc3cccc(O)c3)cc2Cl)C(=O)O)[nH]c2ccccc12.

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

The InChIKey is YCUFAPMOIVDMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N4O6/c28-17-9-14(25(36)31-12-13-4-3-5-15(34)8-13)10-18(29)22(17)21(35)11-20(27(38)39)33-26(37)24-23(30)16-6-1-2-7-19(16)32-24/h1-10,20,32,34H,11-12,30H2,(H,31,36)(H,33,37)(H,38,39).

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

2-[(3-amino-1H-indole-2-carbonyl)amino]-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-4-oxobutanoic acid has a molecular weight of 569.40 g/mol, XLogP of 4.15, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-amino-1H-indole-2-carbonyl)amino]-4-[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 146365755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).