3-(2-carboxyethyl)-6,7-dichloro-1H-indole-2-carboxylic acid

C12H9Cl2NO4 — CID 71280839

IUPAC3-(2-carboxyethyl)-6,7-dichloro-1H-indole-2-carboxylic acid
SMILESO=C(O)CCc1c(C(=O)O)[nH]c2c(Cl)c(Cl)ccc12
InChIInChI=1S/C12H9Cl2NO4/c13-7-3-1-5-6(2-4-8(16)17)11(12(18)19)15-10(5)9(7)14/h1,3,15H,2,4H2,(H,16,17)(H,18,19)
InChIKeyGSJHUYJUDFSUJI-UHFFFAOYSA-N
MW302.11 g/mol
LogP3.19
Rot. Bonds4

About 3-(2-carboxyethyl)-6,7-dichloro-1H-indole-2-carboxylic acid

3-(2-carboxyethyl)-6,7-dichloro-1H-indole-2-carboxylic acid (PubChem CID 71280839) has the molecular formula C12H9Cl2NO4 and a molecular weight of 302.11 g/mol. Its IUPAC name is 3-(2-carboxyethyl)-6,7-dichloro-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-carboxyethyl)-6,7-dichloro-1H-indole-2-carboxylic acid
PubChem CID71280839
Molecular FormulaC12H9Cl2NO4
Molecular Weight302.11 g/mol
Exact Mass300.99
IUPAC Name3-(2-carboxyethyl)-6,7-dichloro-1H-indole-2-carboxylic acid
SMILESO=C(O)CCc1c(C(=O)O)[nH]c2c(Cl)c(Cl)ccc12
InChIInChI=1S/C12H9Cl2NO4/c13-7-3-1-5-6(2-4-8(16)17)11(12(18)19)15-10(5)9(7)14/h1,3,15H,2,4H2,(H,16,17)(H,18,19)
InChIKeyGSJHUYJUDFSUJI-UHFFFAOYSA-N
XLogP3.19
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.11
LogP ≤ 53.19
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)-6,7-dichloro-1H-indole-2-carboxylic acid?
The IUPAC name of 3-(2-carboxyethyl)-6,7-dichloro-1H-indole-2-carboxylic acid (CID 71280839) is 3-(2-carboxyethyl)-6,7-dichloro-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-(2-carboxyethyl)-6,7-dichloro-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-(2-carboxyethyl)-6,7-dichloro-1H-indole-2-carboxylic acid is O=C(O)CCc1c(C(=O)O)[nH]c2c(Cl)c(Cl)ccc12.
What is the InChIKey of 3-(2-carboxyethyl)-6,7-dichloro-1H-indole-2-carboxylic acid?
The InChIKey is GSJHUYJUDFSUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2NO4/c13-7-3-1-5-6(2-4-8(16)17)11(12(18)19)15-10(5)9(7)14/h1,3,15H,2,4H2,(H,16,17)(H,18,19).
What are the key properties of 3-(2-carboxyethyl)-6,7-dichloro-1H-indole-2-carboxylic acid?
3-(2-carboxyethyl)-6,7-dichloro-1H-indole-2-carboxylic acid has a molecular weight of 302.11 g/mol, XLogP of 3.19, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxyethyl)-6,7-dichloro-1H-indole-2-carboxylic acid is sourced from PubChem (CID 71280839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).