2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]butanoic acid

C24H24Cl2N2O4 — CID 130418132

About 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]butanoic acid

2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]butanoic acid (PubChem CID 130418132) has the molecular formula C24H24Cl2N2O4 and a molecular weight of 475.37 g/mol. Its IUPAC name is 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]butanoic acid.

Molecular Properties

• Compound Name: 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]butanoic acid
• PubChem CID: 130418132
• Molecular Formula: C24H24Cl2N2O4
• Molecular Weight: 475.37 g/mol
• Exact Mass: 474.11
• IUPAC Name: 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]butanoic acid
• SMILES: CCC(C(=O)O)c1ccc(C2(NC(=O)c3cc4c(Cl)c(Cl)ccc4n3C)CCOC2)cc1
• InChI: InChI=1S/C24H24Cl2N2O4/c1-3-16(23(30)31)14-4-6-15(7-5-14)24(10-11-32-13-24)27-22(29)20-12-17-19(28(20)2)9-8-18(25)21(17)26/h4-9,12,16H,3,10-11,13H2,1-2H3,(H,27,29)(H,30,31)
• InChIKey: HPJDUEMDYZUOJZ-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 80.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.37
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]butanoic acid (CID 130418132) is 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]butanoic acid.

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

The canonical SMILES for 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]butanoic acid is CCC(C(=O)O)c1ccc(C2(NC(=O)c3cc4c(Cl)c(Cl)ccc4n3C)CCOC2)cc1.

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

The InChIKey is HPJDUEMDYZUOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N2O4/c1-3-16(23(30)31)14-4-6-15(7-5-14)24(10-11-32-13-24)27-22(29)20-12-17-19(28(20)2)9-8-18(25)21(17)26/h4-9,12,16H,3,10-11,13H2,1-2H3,(H,27,29)(H,30,31).

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

2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]butanoic acid has a molecular weight of 475.37 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]butanoic acid is sourced from PubChem (CID 130418132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).