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

C13H16N2O3 — CID 71126385

IUPAC3-(2-acetamidoethyl)-2,3-dihydro-1H-indole-5-carboxylic acid
SMILESCC(=O)NCCC1CNc2ccc(C(=O)O)cc21
InChIInChI=1S/C13H16N2O3/c1-8(16)14-5-4-10-7-15-12-3-2-9(13(17)18)6-11(10)12/h2-3,6,10,15H,4-5,7H2,1H3,(H,14,16)(H,17,18)
InChIKeyCGNBSUQJLZEKOZ-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.42
Rot. Bonds4

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

3-(2-acetamidoethyl)-2,3-dihydro-1H-indole-5-carboxylic acid (PubChem CID 71126385) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-(2-acetamidoethyl)-2,3-dihydro-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2-acetamidoethyl)-2,3-dihydro-1H-indole-5-carboxylic acid
PubChem CID71126385
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name3-(2-acetamidoethyl)-2,3-dihydro-1H-indole-5-carboxylic acid
SMILESCC(=O)NCCC1CNc2ccc(C(=O)O)cc21
InChIInChI=1S/C13H16N2O3/c1-8(16)14-5-4-10-7-15-12-3-2-9(13(17)18)6-11(10)12/h2-3,6,10,15H,4-5,7H2,1H3,(H,14,16)(H,17,18)
InChIKeyCGNBSUQJLZEKOZ-UHFFFAOYSA-N
XLogP1.42
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-acetamidoethyl)-2,3-dihydro-1H-indole-5-carboxylic acid?
The IUPAC name of 3-(2-acetamidoethyl)-2,3-dihydro-1H-indole-5-carboxylic acid (CID 71126385) is 3-(2-acetamidoethyl)-2,3-dihydro-1H-indole-5-carboxylic acid.
What is the SMILES notation for 3-(2-acetamidoethyl)-2,3-dihydro-1H-indole-5-carboxylic acid?
The canonical SMILES for 3-(2-acetamidoethyl)-2,3-dihydro-1H-indole-5-carboxylic acid is CC(=O)NCCC1CNc2ccc(C(=O)O)cc21.
What is the InChIKey of 3-(2-acetamidoethyl)-2,3-dihydro-1H-indole-5-carboxylic acid?
The InChIKey is CGNBSUQJLZEKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-8(16)14-5-4-10-7-15-12-3-2-9(13(17)18)6-11(10)12/h2-3,6,10,15H,4-5,7H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 3-(2-acetamidoethyl)-2,3-dihydro-1H-indole-5-carboxylic acid?
3-(2-acetamidoethyl)-2,3-dihydro-1H-indole-5-carboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 1.42, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetamidoethyl)-2,3-dihydro-1H-indole-5-carboxylic acid is sourced from PubChem (CID 71126385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).