3-(2-carboxyethyl)-7-chloro-1H-indole-2,4-dicarboxylic acid

C13H10ClNO6 — CID 95559502

IUPAC3-(2-carboxyethyl)-7-chloro-1H-indole-2,4-dicarboxylic acid
SMILESO=C(O)CCc1c(C(=O)O)[nH]c2c(Cl)ccc(C(=O)O)c12
InChIInChI=1S/C13H10ClNO6/c14-7-3-1-6(12(18)19)9-5(2-4-8(16)17)10(13(20)21)15-11(7)9/h1,3,15H,2,4H2,(H,16,17)(H,18,19)(H,20,21)
InChIKeyDUPUNPXFUDMXCB-UHFFFAOYSA-N
MW311.68 g/mol
LogP2.23
Rot. Bonds5

About 3-(2-carboxyethyl)-7-chloro-1H-indole-2,4-dicarboxylic acid

3-(2-carboxyethyl)-7-chloro-1H-indole-2,4-dicarboxylic acid (PubChem CID 95559502) has the molecular formula C13H10ClNO6 and a molecular weight of 311.68 g/mol. Its IUPAC name is 3-(2-carboxyethyl)-7-chloro-1H-indole-2,4-dicarboxylic acid.

Molecular Properties

Compound Name3-(2-carboxyethyl)-7-chloro-1H-indole-2,4-dicarboxylic acid
PubChem CID95559502
Molecular FormulaC13H10ClNO6
Molecular Weight311.68 g/mol
Exact Mass311.02
IUPAC Name3-(2-carboxyethyl)-7-chloro-1H-indole-2,4-dicarboxylic acid
SMILESO=C(O)CCc1c(C(=O)O)[nH]c2c(Cl)ccc(C(=O)O)c12
InChIInChI=1S/C13H10ClNO6/c14-7-3-1-6(12(18)19)9-5(2-4-8(16)17)10(13(20)21)15-11(7)9/h1,3,15H,2,4H2,(H,16,17)(H,18,19)(H,20,21)
InChIKeyDUPUNPXFUDMXCB-UHFFFAOYSA-N
XLogP2.23
TPSA127.69 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.68
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-carboxyethyl)-7-chloro-1H-indole-2,4-dicarboxylic acid?
The IUPAC name of 3-(2-carboxyethyl)-7-chloro-1H-indole-2,4-dicarboxylic acid (CID 95559502) is 3-(2-carboxyethyl)-7-chloro-1H-indole-2,4-dicarboxylic acid.
What is the SMILES notation for 3-(2-carboxyethyl)-7-chloro-1H-indole-2,4-dicarboxylic acid?
The canonical SMILES for 3-(2-carboxyethyl)-7-chloro-1H-indole-2,4-dicarboxylic acid is O=C(O)CCc1c(C(=O)O)[nH]c2c(Cl)ccc(C(=O)O)c12.
What is the InChIKey of 3-(2-carboxyethyl)-7-chloro-1H-indole-2,4-dicarboxylic acid?
The InChIKey is DUPUNPXFUDMXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO6/c14-7-3-1-6(12(18)19)9-5(2-4-8(16)17)10(13(20)21)15-11(7)9/h1,3,15H,2,4H2,(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 3-(2-carboxyethyl)-7-chloro-1H-indole-2,4-dicarboxylic acid?
3-(2-carboxyethyl)-7-chloro-1H-indole-2,4-dicarboxylic acid has a molecular weight of 311.68 g/mol, XLogP of 2.23, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxyethyl)-7-chloro-1H-indole-2,4-dicarboxylic acid is sourced from PubChem (CID 95559502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).