3-[2-(2-carboxyethoxy)-4-methoxyphenyl]-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]indole-2-carboxylic acid

C27H22ClNO8 — CID 21476979

About 3-[2-(2-carboxyethoxy)-4-methoxyphenyl]-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]indole-2-carboxylic acid

3-[2-(2-carboxyethoxy)-4-methoxyphenyl]-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]indole-2-carboxylic acid (PubChem CID 21476979) has the molecular formula C27H22ClNO8 and a molecular weight of 523.93 g/mol. Its IUPAC name is 3-[2-(2-carboxyethoxy)-4-methoxyphenyl]-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-(2-carboxyethoxy)-4-methoxyphenyl]-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]indole-2-carboxylic acid
• PubChem CID: 21476979
• Molecular Formula: C27H22ClNO8
• Molecular Weight: 523.93 g/mol
• Exact Mass: 523.10
• IUPAC Name: 3-[2-(2-carboxyethoxy)-4-methoxyphenyl]-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]indole-2-carboxylic acid
• SMILES: COc1ccc(-c2c(C(=O)O)n(Cc3cc4c(cc3Cl)OCO4)c3ccccc23)c(OCCC(=O)O)c1
• InChI: InChI=1S/C27H22ClNO8/c1-34-16-6-7-18(21(11-16)35-9-8-24(30)31)25-17-4-2-3-5-20(17)29(26(25)27(32)33)13-15-10-22-23(12-19(15)28)37-14-36-22/h2-7,10-12H,8-9,13-14H2,1H3,(H,30,31)(H,32,33)
• InChIKey: WOSKDQYCGWSIAI-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 116.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.93
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-carboxyethoxy)-4-methoxyphenyl]-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]indole-2-carboxylic acid?

The IUPAC name of 3-[2-(2-carboxyethoxy)-4-methoxyphenyl]-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]indole-2-carboxylic acid (CID 21476979) is 3-[2-(2-carboxyethoxy)-4-methoxyphenyl]-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]indole-2-carboxylic acid.

What is the SMILES notation for 3-[2-(2-carboxyethoxy)-4-methoxyphenyl]-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]indole-2-carboxylic acid?

The canonical SMILES for 3-[2-(2-carboxyethoxy)-4-methoxyphenyl]-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]indole-2-carboxylic acid is COc1ccc(-c2c(C(=O)O)n(Cc3cc4c(cc3Cl)OCO4)c3ccccc23)c(OCCC(=O)O)c1.

What is the InChIKey of 3-[2-(2-carboxyethoxy)-4-methoxyphenyl]-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]indole-2-carboxylic acid?

The InChIKey is WOSKDQYCGWSIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClNO8/c1-34-16-6-7-18(21(11-16)35-9-8-24(30)31)25-17-4-2-3-5-20(17)29(26(25)27(32)33)13-15-10-22-23(12-19(15)28)37-14-36-22/h2-7,10-12H,8-9,13-14H2,1H3,(H,30,31)(H,32,33).

What are the key properties of 3-[2-(2-carboxyethoxy)-4-methoxyphenyl]-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]indole-2-carboxylic acid?

3-[2-(2-carboxyethoxy)-4-methoxyphenyl]-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]indole-2-carboxylic acid has a molecular weight of 523.93 g/mol, XLogP of 5.30, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2-carboxyethoxy)-4-methoxyphenyl]-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 21476979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).