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

C25H24Cl2N2O6 — CID 130417885

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

4-[3-[[4,5-dichloro-1-methyl-6-(oxetan-3-ylmethoxy)indole-2-carbonyl]amino]oxolan-3-yl]benzoic acid (PubChem CID 130417885) has the molecular formula C25H24Cl2N2O6 and a molecular weight of 519.38 g/mol. Its IUPAC name is 4-[3-[[4,5-dichloro-1-methyl-6-(oxetan-3-ylmethoxy)indole-2-carbonyl]amino]oxolan-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[[4,5-dichloro-1-methyl-6-(oxetan-3-ylmethoxy)indole-2-carbonyl]amino]oxolan-3-yl]benzoic acid
• PubChem CID: 130417885
• Molecular Formula: C25H24Cl2N2O6
• Molecular Weight: 519.38 g/mol
• Exact Mass: 518.10
• IUPAC Name: 4-[3-[[4,5-dichloro-1-methyl-6-(oxetan-3-ylmethoxy)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(OCC3COC3)cc21
• InChI: InChI=1S/C25H24Cl2N2O6/c1-29-18-9-20(35-12-14-10-34-11-14)22(27)21(26)17(18)8-19(29)23(30)28-25(6-7-33-13-25)16-4-2-15(3-5-16)24(31)32/h2-5,8-9,14H,6-7,10-13H2,1H3,(H,28,30)(H,31,32)
• InChIKey: PRYJKALAZJAPIB-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 99.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.38
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[3-[[4,5-dichloro-1-methyl-6-(oxetan-3-ylmethoxy)indole-2-carbonyl]amino]oxolan-3-yl]benzoic acid (CID 130417885) is 4-[3-[[4,5-dichloro-1-methyl-6-(oxetan-3-ylmethoxy)indole-2-carbonyl]amino]oxolan-3-yl]benzoic acid.

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

The canonical SMILES for 4-[3-[[4,5-dichloro-1-methyl-6-(oxetan-3-ylmethoxy)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(OCC3COC3)cc21.

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

The InChIKey is PRYJKALAZJAPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N2O6/c1-29-18-9-20(35-12-14-10-34-11-14)22(27)21(26)17(18)8-19(29)23(30)28-25(6-7-33-13-25)16-4-2-15(3-5-16)24(31)32/h2-5,8-9,14H,6-7,10-13H2,1H3,(H,28,30)(H,31,32).

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

4-[3-[[4,5-dichloro-1-methyl-6-(oxetan-3-ylmethoxy)indole-2-carbonyl]amino]oxolan-3-yl]benzoic acid has a molecular weight of 519.38 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[4,5-dichloro-1-methyl-6-(oxetan-3-ylmethoxy)indole-2-carbonyl]amino]oxolan-3-yl]benzoic acid is sourced from PubChem (CID 130417885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).