2-indol-3-ylidenepropanoic acid

C11H9NO2 — CID 156630762

IUPAC2-indol-3-ylidenepropanoic acid
SMILESCC(C(=O)O)=C1C=Nc2ccccc21
InChIInChI=1S/C11H9NO2/c1-7(11(13)14)9-6-12-10-5-3-2-4-8(9)10/h2-6H,1H3,(H,13,14)
InChIKeySPDSXAUWHXNMSW-UHFFFAOYSA-N
MW187.20 g/mol
LogP2.26
Rot. Bonds1

About 2-indol-3-ylidenepropanoic acid

2-indol-3-ylidenepropanoic acid (PubChem CID 156630762) has the molecular formula C11H9NO2 and a molecular weight of 187.20 g/mol. Its IUPAC name is 2-indol-3-ylidenepropanoic acid.

Molecular Properties

Compound Name2-indol-3-ylidenepropanoic acid
PubChem CID156630762
Molecular FormulaC11H9NO2
Molecular Weight187.20 g/mol
Exact Mass187.06
IUPAC Name2-indol-3-ylidenepropanoic acid
SMILESCC(C(=O)O)=C1C=Nc2ccccc21
InChIInChI=1S/C11H9NO2/c1-7(11(13)14)9-6-12-10-5-3-2-4-8(9)10/h2-6H,1H3,(H,13,14)
InChIKeySPDSXAUWHXNMSW-UHFFFAOYSA-N
XLogP2.26
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-indol-3-ylidenepropanoic acid?
The IUPAC name of 2-indol-3-ylidenepropanoic acid (CID 156630762) is 2-indol-3-ylidenepropanoic acid.
What is the SMILES notation for 2-indol-3-ylidenepropanoic acid?
The canonical SMILES for 2-indol-3-ylidenepropanoic acid is CC(C(=O)O)=C1C=Nc2ccccc21.
What is the InChIKey of 2-indol-3-ylidenepropanoic acid?
The InChIKey is SPDSXAUWHXNMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2/c1-7(11(13)14)9-6-12-10-5-3-2-4-8(9)10/h2-6H,1H3,(H,13,14).
What are the key properties of 2-indol-3-ylidenepropanoic acid?
2-indol-3-ylidenepropanoic acid has a molecular weight of 187.20 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-indol-3-ylidenepropanoic acid is sourced from PubChem (CID 156630762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).