3-[3-ethoxypropyl(1H-indole-2-carbonyl)amino]-2-methylpropanoic acid

C18H24N2O4 — CID 119208402

IUPAC3-[3-ethoxypropyl(1H-indole-2-carbonyl)amino]-2-methylpropanoic acid
SMILESCCOCCCN(CC(C)C(=O)O)C(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C18H24N2O4/c1-3-24-10-6-9-20(12-13(2)18(22)23)17(21)16-11-14-7-4-5-8-15(14)19-16/h4-5,7-8,11,13,19H,3,6,9-10,12H2,1-2H3,(H,22,23)
InChIKeyCHSXQATYJLFGKA-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.76
Rot. Bonds9

About 3-[3-ethoxypropyl(1H-indole-2-carbonyl)amino]-2-methylpropanoic acid

3-[3-ethoxypropyl(1H-indole-2-carbonyl)amino]-2-methylpropanoic acid (PubChem CID 119208402) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is 3-[3-ethoxypropyl(1H-indole-2-carbonyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-ethoxypropyl(1H-indole-2-carbonyl)amino]-2-methylpropanoic acid
PubChem CID119208402
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name3-[3-ethoxypropyl(1H-indole-2-carbonyl)amino]-2-methylpropanoic acid
SMILESCCOCCCN(CC(C)C(=O)O)C(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C18H24N2O4/c1-3-24-10-6-9-20(12-13(2)18(22)23)17(21)16-11-14-7-4-5-8-15(14)19-16/h4-5,7-8,11,13,19H,3,6,9-10,12H2,1-2H3,(H,22,23)
InChIKeyCHSXQATYJLFGKA-UHFFFAOYSA-N
XLogP2.76
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-ethoxypropyl(1H-indole-2-carbonyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[3-ethoxypropyl(1H-indole-2-carbonyl)amino]-2-methylpropanoic acid (CID 119208402) is 3-[3-ethoxypropyl(1H-indole-2-carbonyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-ethoxypropyl(1H-indole-2-carbonyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-ethoxypropyl(1H-indole-2-carbonyl)amino]-2-methylpropanoic acid is CCOCCCN(CC(C)C(=O)O)C(=O)c1cc2ccccc2[nH]1.
What is the InChIKey of 3-[3-ethoxypropyl(1H-indole-2-carbonyl)amino]-2-methylpropanoic acid?
The InChIKey is CHSXQATYJLFGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-3-24-10-6-9-20(12-13(2)18(22)23)17(21)16-11-14-7-4-5-8-15(14)19-16/h4-5,7-8,11,13,19H,3,6,9-10,12H2,1-2H3,(H,22,23).
What are the key properties of 3-[3-ethoxypropyl(1H-indole-2-carbonyl)amino]-2-methylpropanoic acid?
3-[3-ethoxypropyl(1H-indole-2-carbonyl)amino]-2-methylpropanoic acid has a molecular weight of 332.40 g/mol, XLogP of 2.76, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethoxypropyl(1H-indole-2-carbonyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 119208402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).