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

C27H22ClNO8 — CID 21476979

IUPAC3-[2-(2-carboxyethoxy)-4-methoxyphenyl]-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]indole-2-carboxylic acid
SMILESCOc1ccc(-c2c(C(=O)O)n(Cc3cc4c(cc3Cl)OCO4)c3ccccc23)c(OCCC(=O)O)c1
InChIInChI=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)
InChIKeyWOSKDQYCGWSIAI-UHFFFAOYSA-N
MW523.93 g/mol
LogP5.30
Rot. Bonds9

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 Name3-[2-(2-carboxyethoxy)-4-methoxyphenyl]-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]indole-2-carboxylic acid
PubChem CID21476979
Molecular FormulaC27H22ClNO8
Molecular Weight523.93 g/mol
Exact Mass523.10
IUPAC Name3-[2-(2-carboxyethoxy)-4-methoxyphenyl]-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]indole-2-carboxylic acid
SMILESCOc1ccc(-c2c(C(=O)O)n(Cc3cc4c(cc3Cl)OCO4)c3ccccc23)c(OCCC(=O)O)c1
InChIInChI=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)
InChIKeyWOSKDQYCGWSIAI-UHFFFAOYSA-N
XLogP5.30
TPSA116.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.93
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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).