2-[4-[3-[(4,5-dichloro-6-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-4-methylpentanoic acid

C26H28Cl2N2O5 — CID 130417854

About 2-[4-[3-[(4,5-dichloro-6-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-4-methylpentanoic acid

2-[4-[3-[(4,5-dichloro-6-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-4-methylpentanoic acid (PubChem CID 130417854) has the molecular formula C26H28Cl2N2O5 and a molecular weight of 519.43 g/mol. Its IUPAC name is 2-[4-[3-[(4,5-dichloro-6-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[4-[3-[(4,5-dichloro-6-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-4-methylpentanoic acid
• PubChem CID: 130417854
• Molecular Formula: C26H28Cl2N2O5
• Molecular Weight: 519.43 g/mol
• Exact Mass: 518.14
• IUPAC Name: 2-[4-[3-[(4,5-dichloro-6-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-4-methylpentanoic acid
• SMILES: COc1cc2c(cc(C(=O)NC3(c4ccc(C(CC(C)C)C(=O)O)cc4)COC3)n2C)c(Cl)c1Cl
• InChI: InChI=1S/C26H28Cl2N2O5/c1-14(2)9-17(25(32)33)15-5-7-16(8-6-15)26(12-35-13-26)29-24(31)20-10-18-19(30(20)3)11-21(34-4)23(28)22(18)27/h5-8,10-11,14,17H,9,12-13H2,1-4H3,(H,29,31)(H,32,33)
• InChIKey: CDQVMKALSHCZNG-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 89.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.43
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(4,5-dichloro-6-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-4-methylpentanoic acid?

The IUPAC name of 2-[4-[3-[(4,5-dichloro-6-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-4-methylpentanoic acid (CID 130417854) is 2-[4-[3-[(4,5-dichloro-6-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-4-methylpentanoic acid.

What is the SMILES notation for 2-[4-[3-[(4,5-dichloro-6-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-4-methylpentanoic acid?

The canonical SMILES for 2-[4-[3-[(4,5-dichloro-6-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-4-methylpentanoic acid is COc1cc2c(cc(C(=O)NC3(c4ccc(C(CC(C)C)C(=O)O)cc4)COC3)n2C)c(Cl)c1Cl.

What is the InChIKey of 2-[4-[3-[(4,5-dichloro-6-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-4-methylpentanoic acid?

The InChIKey is CDQVMKALSHCZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N2O5/c1-14(2)9-17(25(32)33)15-5-7-16(8-6-15)26(12-35-13-26)29-24(31)20-10-18-19(30(20)3)11-21(34-4)23(28)22(18)27/h5-8,10-11,14,17H,9,12-13H2,1-4H3,(H,29,31)(H,32,33).

What are the key properties of 2-[4-[3-[(4,5-dichloro-6-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-4-methylpentanoic acid?

2-[4-[3-[(4,5-dichloro-6-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-4-methylpentanoic acid has a molecular weight of 519.43 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[(4,5-dichloro-6-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-4-methylpentanoic acid is sourced from PubChem (CID 130417854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).