2-imino-3-(1H-indol-3-yl)propanoic acid

C11H10N2O2 — CID 5599

IUPAC2-imino-3-(1H-indol-3-yl)propanoic acid
SMILES[H]/N=C(/Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,12-13H,5H2,(H,14,15)/b12-9-
InChIKeyLKYWXXAVLLVJAS-XFXZXTDPSA-N
MW202.21 g/mol
LogP1.81
Rot. Bonds3

About 2-imino-3-(1H-indol-3-yl)propanoic acid

2-imino-3-(1H-indol-3-yl)propanoic acid (PubChem CID 5599) has the molecular formula C11H10N2O2 and a molecular weight of 202.21 g/mol. Its IUPAC name is 2-imino-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-imino-3-(1H-indol-3-yl)propanoic acid
PubChem CID5599
Molecular FormulaC11H10N2O2
Molecular Weight202.21 g/mol
Exact Mass202.07
IUPAC Name2-imino-3-(1H-indol-3-yl)propanoic acid
SMILES[H]/N=C(/Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,12-13H,5H2,(H,14,15)/b12-9-
InChIKeyLKYWXXAVLLVJAS-XFXZXTDPSA-N
XLogP1.81
TPSA76.94 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-imino-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-imino-3-(1H-indol-3-yl)propanoic acid (CID 5599) is 2-imino-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-imino-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-imino-3-(1H-indol-3-yl)propanoic acid is [H]/N=C(/Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-imino-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is LKYWXXAVLLVJAS-XFXZXTDPSA-N. The full InChI is InChI=1S/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,12-13H,5H2,(H,14,15)/b12-9-.
What are the key properties of 2-imino-3-(1H-indol-3-yl)propanoic acid?
2-imino-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 202.21 g/mol, XLogP of 1.81, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 5599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).