3-(2-aminoethyl)-6-chloro-5-methoxy-1H-indole-2-carboxylic acid

C12H13ClN2O3 — CID 84743045

IUPAC3-(2-aminoethyl)-6-chloro-5-methoxy-1H-indole-2-carboxylic acid
SMILESCOc1cc2c(CCN)c(C(=O)O)[nH]c2cc1Cl
InChIInChI=1S/C12H13ClN2O3/c1-18-10-4-7-6(2-3-14)11(12(16)17)15-9(7)5-8(10)13/h4-5,15H,2-3,14H2,1H3,(H,16,17)
InChIKeyZLWPEEZRAYQSEX-UHFFFAOYSA-N
MW268.70 g/mol
LogP2.03
Rot. Bonds4

About 3-(2-aminoethyl)-6-chloro-5-methoxy-1H-indole-2-carboxylic acid

3-(2-aminoethyl)-6-chloro-5-methoxy-1H-indole-2-carboxylic acid (PubChem CID 84743045) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is 3-(2-aminoethyl)-6-chloro-5-methoxy-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-aminoethyl)-6-chloro-5-methoxy-1H-indole-2-carboxylic acid
PubChem CID84743045
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC Name3-(2-aminoethyl)-6-chloro-5-methoxy-1H-indole-2-carboxylic acid
SMILESCOc1cc2c(CCN)c(C(=O)O)[nH]c2cc1Cl
InChIInChI=1S/C12H13ClN2O3/c1-18-10-4-7-6(2-3-14)11(12(16)17)15-9(7)5-8(10)13/h4-5,15H,2-3,14H2,1H3,(H,16,17)
InChIKeyZLWPEEZRAYQSEX-UHFFFAOYSA-N
XLogP2.03
TPSA88.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-aminoethyl)-6-chloro-5-methoxy-1H-indole-2-carboxylic acid?
The IUPAC name of 3-(2-aminoethyl)-6-chloro-5-methoxy-1H-indole-2-carboxylic acid (CID 84743045) is 3-(2-aminoethyl)-6-chloro-5-methoxy-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-(2-aminoethyl)-6-chloro-5-methoxy-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-(2-aminoethyl)-6-chloro-5-methoxy-1H-indole-2-carboxylic acid is COc1cc2c(CCN)c(C(=O)O)[nH]c2cc1Cl.
What is the InChIKey of 3-(2-aminoethyl)-6-chloro-5-methoxy-1H-indole-2-carboxylic acid?
The InChIKey is ZLWPEEZRAYQSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3/c1-18-10-4-7-6(2-3-14)11(12(16)17)15-9(7)5-8(10)13/h4-5,15H,2-3,14H2,1H3,(H,16,17).
What are the key properties of 3-(2-aminoethyl)-6-chloro-5-methoxy-1H-indole-2-carboxylic acid?
3-(2-aminoethyl)-6-chloro-5-methoxy-1H-indole-2-carboxylic acid has a molecular weight of 268.70 g/mol, XLogP of 2.03, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-6-chloro-5-methoxy-1H-indole-2-carboxylic acid is sourced from PubChem (CID 84743045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).