2-(2,3,4-trimethoxyphenyl)-1H-indole-3-carboxylic acid

C18H17NO5 — CID 45032309

IUPAC2-(2,3,4-trimethoxyphenyl)-1H-indole-3-carboxylic acid
SMILESCOc1ccc(-c2[nH]c3ccccc3c2C(=O)O)c(OC)c1OC
InChIInChI=1S/C18H17NO5/c1-22-13-9-8-11(16(23-2)17(13)24-3)15-14(18(20)21)10-6-4-5-7-12(10)19-15/h4-9,19H,1-3H3,(H,20,21)
InChIKeySKIQDPCJMFTBLL-UHFFFAOYSA-N
MW327.34 g/mol
LogP3.56
Rot. Bonds5

About 2-(2,3,4-trimethoxyphenyl)-1H-indole-3-carboxylic acid

2-(2,3,4-trimethoxyphenyl)-1H-indole-3-carboxylic acid (PubChem CID 45032309) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is 2-(2,3,4-trimethoxyphenyl)-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name2-(2,3,4-trimethoxyphenyl)-1H-indole-3-carboxylic acid
PubChem CID45032309
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name2-(2,3,4-trimethoxyphenyl)-1H-indole-3-carboxylic acid
SMILESCOc1ccc(-c2[nH]c3ccccc3c2C(=O)O)c(OC)c1OC
InChIInChI=1S/C18H17NO5/c1-22-13-9-8-11(16(23-2)17(13)24-3)15-14(18(20)21)10-6-4-5-7-12(10)19-15/h4-9,19H,1-3H3,(H,20,21)
InChIKeySKIQDPCJMFTBLL-UHFFFAOYSA-N
XLogP3.56
TPSA80.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4-trimethoxyphenyl)-1H-indole-3-carboxylic acid?
The IUPAC name of 2-(2,3,4-trimethoxyphenyl)-1H-indole-3-carboxylic acid (CID 45032309) is 2-(2,3,4-trimethoxyphenyl)-1H-indole-3-carboxylic acid.
What is the SMILES notation for 2-(2,3,4-trimethoxyphenyl)-1H-indole-3-carboxylic acid?
The canonical SMILES for 2-(2,3,4-trimethoxyphenyl)-1H-indole-3-carboxylic acid is COc1ccc(-c2[nH]c3ccccc3c2C(=O)O)c(OC)c1OC.
What is the InChIKey of 2-(2,3,4-trimethoxyphenyl)-1H-indole-3-carboxylic acid?
The InChIKey is SKIQDPCJMFTBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c1-22-13-9-8-11(16(23-2)17(13)24-3)15-14(18(20)21)10-6-4-5-7-12(10)19-15/h4-9,19H,1-3H3,(H,20,21).
What are the key properties of 2-(2,3,4-trimethoxyphenyl)-1H-indole-3-carboxylic acid?
2-(2,3,4-trimethoxyphenyl)-1H-indole-3-carboxylic acid has a molecular weight of 327.34 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4-trimethoxyphenyl)-1H-indole-3-carboxylic acid is sourced from PubChem (CID 45032309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).