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

C24H22Cl2N2O4 — CID 130417915

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

2-cyclopropyl-4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]benzoic acid (PubChem CID 130417915) has the molecular formula C24H22Cl2N2O4 and a molecular weight of 473.36 g/mol. Its IUPAC name is 2-cyclopropyl-4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-cyclopropyl-4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]benzoic acid
• PubChem CID: 130417915
• Molecular Formula: C24H22Cl2N2O4
• Molecular Weight: 473.36 g/mol
• Exact Mass: 472.10
• IUPAC Name: 2-cyclopropyl-4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]benzoic acid
• SMILES: Cn1c(C(=O)NC2(c3ccc(C(=O)O)c(C4CC4)c3)CCOC2)cc2c(Cl)c(Cl)ccc21
• InChI: InChI=1S/C24H22Cl2N2O4/c1-28-19-7-6-18(25)21(26)17(19)11-20(28)22(29)27-24(8-9-32-12-24)14-4-5-15(23(30)31)16(10-14)13-2-3-13/h4-7,10-11,13H,2-3,8-9,12H2,1H3,(H,27,29)(H,30,31)
• InChIKey: NNSICTRUHCBLAI-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 80.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.36
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-cyclopropyl-4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]benzoic acid (CID 130417915) is 2-cyclopropyl-4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]benzoic acid.

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

The canonical SMILES for 2-cyclopropyl-4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]benzoic acid is Cn1c(C(=O)NC2(c3ccc(C(=O)O)c(C4CC4)c3)CCOC2)cc2c(Cl)c(Cl)ccc21.

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

The InChIKey is NNSICTRUHCBLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N2O4/c1-28-19-7-6-18(25)21(26)17(19)11-20(28)22(29)27-24(8-9-32-12-24)14-4-5-15(23(30)31)16(10-14)13-2-3-13/h4-7,10-11,13H,2-3,8-9,12H2,1H3,(H,27,29)(H,30,31).

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

2-cyclopropyl-4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]benzoic acid has a molecular weight of 473.36 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]benzoic acid is sourced from PubChem (CID 130417915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).