4-[3-[[4,5-dichloro-1-methyl-6-[(2-oxo-1,3-oxazolidin-5-yl)methoxy]indole-2-carbonyl]amino]oxolan-3-yl]benzoic acid

C25H23Cl2N3O7 — CID 130418052

About 4-[3-[[4,5-dichloro-1-methyl-6-[(2-oxo-1,3-oxazolidin-5-yl)methoxy]indole-2-carbonyl]amino]oxolan-3-yl]benzoic acid

4-[3-[[4,5-dichloro-1-methyl-6-[(2-oxo-1,3-oxazolidin-5-yl)methoxy]indole-2-carbonyl]amino]oxolan-3-yl]benzoic acid (PubChem CID 130418052) has the molecular formula C25H23Cl2N3O7 and a molecular weight of 548.38 g/mol. Its IUPAC name is 4-[3-[[4,5-dichloro-1-methyl-6-[(2-oxo-1,3-oxazolidin-5-yl)methoxy]indole-2-carbonyl]amino]oxolan-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[[4,5-dichloro-1-methyl-6-[(2-oxo-1,3-oxazolidin-5-yl)methoxy]indole-2-carbonyl]amino]oxolan-3-yl]benzoic acid
• PubChem CID: 130418052
• Molecular Formula: C25H23Cl2N3O7
• Molecular Weight: 548.38 g/mol
• Exact Mass: 547.09
• IUPAC Name: 4-[3-[[4,5-dichloro-1-methyl-6-[(2-oxo-1,3-oxazolidin-5-yl)methoxy]indole-2-carbonyl]amino]oxolan-3-yl]benzoic acid
• SMILES: Cn1c(C(=O)NC2(c3ccc(C(=O)O)cc3)CCOC2)cc2c(Cl)c(Cl)c(OCC3CNC(=O)O3)cc21
• InChI: InChI=1S/C25H23Cl2N3O7/c1-30-17-9-19(36-11-15-10-28-24(34)37-15)21(27)20(26)16(17)8-18(30)22(31)29-25(6-7-35-12-25)14-4-2-13(3-5-14)23(32)33/h2-5,8-9,15H,6-7,10-12H2,1H3,(H,28,34)(H,29,31)(H,32,33)
• InChIKey: QKIMLWMWEKMJAM-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 128.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.38
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4,5-dichloro-1-methyl-6-[(2-oxo-1,3-oxazolidin-5-yl)methoxy]indole-2-carbonyl]amino]oxolan-3-yl]benzoic acid?

The IUPAC name of 4-[3-[[4,5-dichloro-1-methyl-6-[(2-oxo-1,3-oxazolidin-5-yl)methoxy]indole-2-carbonyl]amino]oxolan-3-yl]benzoic acid (CID 130418052) is 4-[3-[[4,5-dichloro-1-methyl-6-[(2-oxo-1,3-oxazolidin-5-yl)methoxy]indole-2-carbonyl]amino]oxolan-3-yl]benzoic acid.

What is the SMILES notation for 4-[3-[[4,5-dichloro-1-methyl-6-[(2-oxo-1,3-oxazolidin-5-yl)methoxy]indole-2-carbonyl]amino]oxolan-3-yl]benzoic acid?

The canonical SMILES for 4-[3-[[4,5-dichloro-1-methyl-6-[(2-oxo-1,3-oxazolidin-5-yl)methoxy]indole-2-carbonyl]amino]oxolan-3-yl]benzoic acid is Cn1c(C(=O)NC2(c3ccc(C(=O)O)cc3)CCOC2)cc2c(Cl)c(Cl)c(OCC3CNC(=O)O3)cc21.

What is the InChIKey of 4-[3-[[4,5-dichloro-1-methyl-6-[(2-oxo-1,3-oxazolidin-5-yl)methoxy]indole-2-carbonyl]amino]oxolan-3-yl]benzoic acid?

The InChIKey is QKIMLWMWEKMJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N3O7/c1-30-17-9-19(36-11-15-10-28-24(34)37-15)21(27)20(26)16(17)8-18(30)22(31)29-25(6-7-35-12-25)14-4-2-13(3-5-14)23(32)33/h2-5,8-9,15H,6-7,10-12H2,1H3,(H,28,34)(H,29,31)(H,32,33).

What are the key properties of 4-[3-[[4,5-dichloro-1-methyl-6-[(2-oxo-1,3-oxazolidin-5-yl)methoxy]indole-2-carbonyl]amino]oxolan-3-yl]benzoic acid?

4-[3-[[4,5-dichloro-1-methyl-6-[(2-oxo-1,3-oxazolidin-5-yl)methoxy]indole-2-carbonyl]amino]oxolan-3-yl]benzoic acid has a molecular weight of 548.38 g/mol, XLogP of 3.72, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[4,5-dichloro-1-methyl-6-[(2-oxo-1,3-oxazolidin-5-yl)methoxy]indole-2-carbonyl]amino]oxolan-3-yl]benzoic acid is sourced from PubChem (CID 130418052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).