3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carboxylic acid

C14H16N2O4 — CID 608124

IUPAC3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carboxylic acid
SMILESCOc1ccc2[nH]c(C(=O)O)c(CCNC(C)=O)c2c1
InChIInChI=1S/C14H16N2O4/c1-8(17)15-6-5-10-11-7-9(20-2)3-4-12(11)16-13(10)14(18)19/h3-4,7,16H,5-6H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyJISUWGUTYVGVCN-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.55
Rot. Bonds5

About 3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carboxylic acid

3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carboxylic acid (PubChem CID 608124) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carboxylic acid
PubChem CID608124
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carboxylic acid
SMILESCOc1ccc2[nH]c(C(=O)O)c(CCNC(C)=O)c2c1
InChIInChI=1S/C14H16N2O4/c1-8(17)15-6-5-10-11-7-9(20-2)3-4-12(11)16-13(10)14(18)19/h3-4,7,16H,5-6H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyJISUWGUTYVGVCN-UHFFFAOYSA-N
XLogP1.55
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.55
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-acetamidoethyl)-5-methoxy-1H-indole-2-carboxylic acid?
The IUPAC name of 3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carboxylic acid (CID 608124) is 3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carboxylic acid is COc1ccc2[nH]c(C(=O)O)c(CCNC(C)=O)c2c1.
What is the InChIKey of 3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carboxylic acid?
The InChIKey is JISUWGUTYVGVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-8(17)15-6-5-10-11-7-9(20-2)3-4-12(11)16-13(10)14(18)19/h3-4,7,16H,5-6H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carboxylic acid?
3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carboxylic acid has a molecular weight of 276.29 g/mol, XLogP of 1.55, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carboxylic acid is sourced from PubChem (CID 608124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).