5-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]-3-(4-methoxyphenyl)-1-[2-(3-methoxyphenyl)ethyl]indole-2-carboxylic acid

C35H33N3O6 — CID 142136156

About 5-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]-3-(4-methoxyphenyl)-1-[2-(3-methoxyphenyl)ethyl]indole-2-carboxylic acid

5-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]-3-(4-methoxyphenyl)-1-[2-(3-methoxyphenyl)ethyl]indole-2-carboxylic acid (PubChem CID 142136156) has the molecular formula C35H33N3O6 and a molecular weight of 591.66 g/mol. Its IUPAC name is 5-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]-3-(4-methoxyphenyl)-1-[2-(3-methoxyphenyl)ethyl]indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]-3-(4-methoxyphenyl)-1-[2-(3-methoxyphenyl)ethyl]indole-2-carboxylic acid
• PubChem CID: 142136156
• Molecular Formula: C35H33N3O6
• Molecular Weight: 591.66 g/mol
• Exact Mass: 591.24
• IUPAC Name: 5-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]-3-(4-methoxyphenyl)-1-[2-(3-methoxyphenyl)ethyl]indole-2-carboxylic acid
• SMILES: COc1ccc(-c2c(C(=O)O)n(CCc3cccc(OC)c3)c3ccc(OCCN(C)c4nc5ccccc5o4)cc23)cc1
• InChI: InChI=1S/C35H33N3O6/c1-37(35-36-29-9-4-5-10-31(29)44-35)19-20-43-27-15-16-30-28(22-27)32(24-11-13-25(41-2)14-12-24)33(34(39)40)38(30)18-17-23-7-6-8-26(21-23)42-3/h4-16,21-22H,17-20H2,1-3H3,(H,39,40)
• InChIKey: PWHQKYWLXBCCMW-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 99.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.66
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]-3-(4-methoxyphenyl)-1-[2-(3-methoxyphenyl)ethyl]indole-2-carboxylic acid?

The IUPAC name of 5-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]-3-(4-methoxyphenyl)-1-[2-(3-methoxyphenyl)ethyl]indole-2-carboxylic acid (CID 142136156) is 5-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]-3-(4-methoxyphenyl)-1-[2-(3-methoxyphenyl)ethyl]indole-2-carboxylic acid.

What is the SMILES notation for 5-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]-3-(4-methoxyphenyl)-1-[2-(3-methoxyphenyl)ethyl]indole-2-carboxylic acid?

The canonical SMILES for 5-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]-3-(4-methoxyphenyl)-1-[2-(3-methoxyphenyl)ethyl]indole-2-carboxylic acid is COc1ccc(-c2c(C(=O)O)n(CCc3cccc(OC)c3)c3ccc(OCCN(C)c4nc5ccccc5o4)cc23)cc1.

What is the InChIKey of 5-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]-3-(4-methoxyphenyl)-1-[2-(3-methoxyphenyl)ethyl]indole-2-carboxylic acid?

The InChIKey is PWHQKYWLXBCCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N3O6/c1-37(35-36-29-9-4-5-10-31(29)44-35)19-20-43-27-15-16-30-28(22-27)32(24-11-13-25(41-2)14-12-24)33(34(39)40)38(30)18-17-23-7-6-8-26(21-23)42-3/h4-16,21-22H,17-20H2,1-3H3,(H,39,40).

What are the key properties of 5-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]-3-(4-methoxyphenyl)-1-[2-(3-methoxyphenyl)ethyl]indole-2-carboxylic acid?

5-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]-3-(4-methoxyphenyl)-1-[2-(3-methoxyphenyl)ethyl]indole-2-carboxylic acid has a molecular weight of 591.66 g/mol, XLogP of 6.92, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]-3-(4-methoxyphenyl)-1-[2-(3-methoxyphenyl)ethyl]indole-2-carboxylic acid is sourced from PubChem (CID 142136156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).