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

C23H21Cl2FN2O4 — CID 130417897

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

2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]-3-fluorophenyl]propanoic acid (PubChem CID 130417897) has the molecular formula C23H21Cl2FN2O4 and a molecular weight of 479.34 g/mol. Its IUPAC name is 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]-3-fluorophenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]-3-fluorophenyl]propanoic acid
• PubChem CID: 130417897
• Molecular Formula: C23H21Cl2FN2O4
• Molecular Weight: 479.34 g/mol
• Exact Mass: 478.09
• IUPAC Name: 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]-3-fluorophenyl]propanoic acid
• SMILES: CC(C(=O)O)c1ccc(C2(NC(=O)c3cc4c(Cl)c(Cl)ccc4n3C)CCOC2)c(F)c1
• InChI: InChI=1S/C23H21Cl2FN2O4/c1-12(22(30)31)13-3-4-15(17(26)9-13)23(7-8-32-11-23)27-21(29)19-10-14-18(28(19)2)6-5-16(24)20(14)25/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,27,29)(H,30,31)
• InChIKey: NMSQNGUXFMFSIB-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 80.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.34
LogP ≤ 5	4.86
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]-3-fluorophenyl]propanoic acid?

The IUPAC name of 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]-3-fluorophenyl]propanoic acid (CID 130417897) is 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]-3-fluorophenyl]propanoic acid.

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

The canonical SMILES for 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]-3-fluorophenyl]propanoic acid is CC(C(=O)O)c1ccc(C2(NC(=O)c3cc4c(Cl)c(Cl)ccc4n3C)CCOC2)c(F)c1.

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

The InChIKey is NMSQNGUXFMFSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2FN2O4/c1-12(22(30)31)13-3-4-15(17(26)9-13)23(7-8-32-11-23)27-21(29)19-10-14-18(28(19)2)6-5-16(24)20(14)25/h3-6,9-10,12H,7-8,11H2,1-2H3,(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]-3-fluorophenyl]propanoic acid?

2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]-3-fluorophenyl]propanoic acid has a molecular weight of 479.34 g/mol, XLogP of 4.86, 5 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]-3-fluorophenyl]propanoic acid is sourced from PubChem (CID 130417897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).