2-acetamido-3-(3-methylindol-1-yl)propanoic acid

C14H16N2O3 — CID 64581102

IUPAC2-acetamido-3-(3-methylindol-1-yl)propanoic acid
SMILESCC(=O)NC(Cn1cc(C)c2ccccc21)C(=O)O
InChIInChI=1S/C14H16N2O3/c1-9-7-16(13-6-4-3-5-11(9)13)8-12(14(18)19)15-10(2)17/h3-7,12H,8H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyMNXFPXJPHMHAMZ-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.54
Rot. Bonds4

About 2-acetamido-3-(3-methylindol-1-yl)propanoic acid

2-acetamido-3-(3-methylindol-1-yl)propanoic acid (PubChem CID 64581102) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-acetamido-3-(3-methylindol-1-yl)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(3-methylindol-1-yl)propanoic acid
PubChem CID64581102
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name2-acetamido-3-(3-methylindol-1-yl)propanoic acid
SMILESCC(=O)NC(Cn1cc(C)c2ccccc21)C(=O)O
InChIInChI=1S/C14H16N2O3/c1-9-7-16(13-6-4-3-5-11(9)13)8-12(14(18)19)15-10(2)17/h3-7,12H,8H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyMNXFPXJPHMHAMZ-UHFFFAOYSA-N
XLogP1.54
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(3-methylindol-1-yl)propanoic acid?
The IUPAC name of 2-acetamido-3-(3-methylindol-1-yl)propanoic acid (CID 64581102) is 2-acetamido-3-(3-methylindol-1-yl)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(3-methylindol-1-yl)propanoic acid?
The canonical SMILES for 2-acetamido-3-(3-methylindol-1-yl)propanoic acid is CC(=O)NC(Cn1cc(C)c2ccccc21)C(=O)O.
What is the InChIKey of 2-acetamido-3-(3-methylindol-1-yl)propanoic acid?
The InChIKey is MNXFPXJPHMHAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-9-7-16(13-6-4-3-5-11(9)13)8-12(14(18)19)15-10(2)17/h3-7,12H,8H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 2-acetamido-3-(3-methylindol-1-yl)propanoic acid?
2-acetamido-3-(3-methylindol-1-yl)propanoic acid has a molecular weight of 260.29 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(3-methylindol-1-yl)propanoic acid is sourced from PubChem (CID 64581102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).