3-(2-carboxyethyl)-6-chloro-1H-indole-2-carboxylic acid

C12H10ClNO4 — CID 4052279

IUPAC3-(2-carboxyethyl)-6-chloro-1H-indole-2-carboxylic acid
SMILESO=C(O)CCc1c(C(=O)O)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C12H10ClNO4/c13-6-1-2-7-8(3-4-10(15)16)11(12(17)18)14-9(7)5-6/h1-2,5,14H,3-4H2,(H,15,16)(H,17,18)
InChIKeyYZBIEKKAKFEWIL-UHFFFAOYSA-N
MW267.67 g/mol
LogP2.54
Rot. Bonds4

About 3-(2-carboxyethyl)-6-chloro-1H-indole-2-carboxylic acid

3-(2-carboxyethyl)-6-chloro-1H-indole-2-carboxylic acid (PubChem CID 4052279) has the molecular formula C12H10ClNO4 and a molecular weight of 267.67 g/mol. Its IUPAC name is 3-(2-carboxyethyl)-6-chloro-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-carboxyethyl)-6-chloro-1H-indole-2-carboxylic acid
PubChem CID4052279
Molecular FormulaC12H10ClNO4
Molecular Weight267.67 g/mol
Exact Mass267.03
IUPAC Name3-(2-carboxyethyl)-6-chloro-1H-indole-2-carboxylic acid
SMILESO=C(O)CCc1c(C(=O)O)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C12H10ClNO4/c13-6-1-2-7-8(3-4-10(15)16)11(12(17)18)14-9(7)5-6/h1-2,5,14H,3-4H2,(H,15,16)(H,17,18)
InChIKeyYZBIEKKAKFEWIL-UHFFFAOYSA-N
XLogP2.54
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.67
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-carboxyethyl)-6-chloro-1H-indole-2-carboxylic acid?
The IUPAC name of 3-(2-carboxyethyl)-6-chloro-1H-indole-2-carboxylic acid (CID 4052279) is 3-(2-carboxyethyl)-6-chloro-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-(2-carboxyethyl)-6-chloro-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-(2-carboxyethyl)-6-chloro-1H-indole-2-carboxylic acid is O=C(O)CCc1c(C(=O)O)[nH]c2cc(Cl)ccc12.
What is the InChIKey of 3-(2-carboxyethyl)-6-chloro-1H-indole-2-carboxylic acid?
The InChIKey is YZBIEKKAKFEWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO4/c13-6-1-2-7-8(3-4-10(15)16)11(12(17)18)14-9(7)5-6/h1-2,5,14H,3-4H2,(H,15,16)(H,17,18).
What are the key properties of 3-(2-carboxyethyl)-6-chloro-1H-indole-2-carboxylic acid?
3-(2-carboxyethyl)-6-chloro-1H-indole-2-carboxylic acid has a molecular weight of 267.67 g/mol, XLogP of 2.54, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxyethyl)-6-chloro-1H-indole-2-carboxylic acid is sourced from PubChem (CID 4052279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).