3-[ethyl-(1-methyl-2-oxo-3H-indol-5-yl)amino]propanoic acid

C14H18N2O3 — CID 117099943

IUPAC3-[ethyl-(1-methyl-2-oxo-3H-indol-5-yl)amino]propanoic acid
SMILESCCN(CCC(=O)O)c1ccc2c(c1)CC(=O)N2C
InChIInChI=1S/C14H18N2O3/c1-3-16(7-6-14(18)19)11-4-5-12-10(8-11)9-13(17)15(12)2/h4-5,8H,3,6-7,9H2,1-2H3,(H,18,19)
InChIKeyFXKHTTCRSHSMFT-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.51
Rot. Bonds5

About 3-[ethyl-(1-methyl-2-oxo-3H-indol-5-yl)amino]propanoic acid

3-[ethyl-(1-methyl-2-oxo-3H-indol-5-yl)amino]propanoic acid (PubChem CID 117099943) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-[ethyl-(1-methyl-2-oxo-3H-indol-5-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-(1-methyl-2-oxo-3H-indol-5-yl)amino]propanoic acid
PubChem CID117099943
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name3-[ethyl-(1-methyl-2-oxo-3H-indol-5-yl)amino]propanoic acid
SMILESCCN(CCC(=O)O)c1ccc2c(c1)CC(=O)N2C
InChIInChI=1S/C14H18N2O3/c1-3-16(7-6-14(18)19)11-4-5-12-10(8-11)9-13(17)15(12)2/h4-5,8H,3,6-7,9H2,1-2H3,(H,18,19)
InChIKeyFXKHTTCRSHSMFT-UHFFFAOYSA-N
XLogP1.51
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(1-methyl-2-oxo-3H-indol-5-yl)amino]propanoic acid?
The IUPAC name of 3-[ethyl-(1-methyl-2-oxo-3H-indol-5-yl)amino]propanoic acid (CID 117099943) is 3-[ethyl-(1-methyl-2-oxo-3H-indol-5-yl)amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-(1-methyl-2-oxo-3H-indol-5-yl)amino]propanoic acid?
The canonical SMILES for 3-[ethyl-(1-methyl-2-oxo-3H-indol-5-yl)amino]propanoic acid is CCN(CCC(=O)O)c1ccc2c(c1)CC(=O)N2C.
What is the InChIKey of 3-[ethyl-(1-methyl-2-oxo-3H-indol-5-yl)amino]propanoic acid?
The InChIKey is FXKHTTCRSHSMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-3-16(7-6-14(18)19)11-4-5-12-10(8-11)9-13(17)15(12)2/h4-5,8H,3,6-7,9H2,1-2H3,(H,18,19).
What are the key properties of 3-[ethyl-(1-methyl-2-oxo-3H-indol-5-yl)amino]propanoic acid?
3-[ethyl-(1-methyl-2-oxo-3H-indol-5-yl)amino]propanoic acid has a molecular weight of 262.31 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(1-methyl-2-oxo-3H-indol-5-yl)amino]propanoic acid is sourced from PubChem (CID 117099943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).