(2E)-2-[(1-methylindol-6-yl)methylidene]butanoic acid

C14H15NO2 — CID 67290795

IUPAC(2E)-2-[(1-methylindol-6-yl)methylidene]butanoic acid
SMILESCC/C(=C\c1ccc2ccn(C)c2c1)C(=O)O
InChIInChI=1S/C14H15NO2/c1-3-11(14(16)17)8-10-4-5-12-6-7-15(2)13(12)9-10/h4-9H,3H2,1-2H3,(H,16,17)/b11-8+
InChIKeyCQIIXLJXVCKGGI-DHZHZOJOSA-N
MW229.28 g/mol
LogP3.06
Rot. Bonds3

About (2E)-2-[(1-methylindol-6-yl)methylidene]butanoic acid

(2E)-2-[(1-methylindol-6-yl)methylidene]butanoic acid (PubChem CID 67290795) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is (2E)-2-[(1-methylindol-6-yl)methylidene]butanoic acid.

Molecular Properties

Compound Name(2E)-2-[(1-methylindol-6-yl)methylidene]butanoic acid
PubChem CID67290795
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name(2E)-2-[(1-methylindol-6-yl)methylidene]butanoic acid
SMILESCC/C(=C\c1ccc2ccn(C)c2c1)C(=O)O
InChIInChI=1S/C14H15NO2/c1-3-11(14(16)17)8-10-4-5-12-6-7-15(2)13(12)9-10/h4-9H,3H2,1-2H3,(H,16,17)/b11-8+
InChIKeyCQIIXLJXVCKGGI-DHZHZOJOSA-N
XLogP3.06
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 53.06
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 (2E)-2-[(1-methylindol-6-yl)methylidene]butanoic acid?
The IUPAC name of (2E)-2-[(1-methylindol-6-yl)methylidene]butanoic acid (CID 67290795) is (2E)-2-[(1-methylindol-6-yl)methylidene]butanoic acid.
What is the SMILES notation for (2E)-2-[(1-methylindol-6-yl)methylidene]butanoic acid?
The canonical SMILES for (2E)-2-[(1-methylindol-6-yl)methylidene]butanoic acid is CC/C(=C\c1ccc2ccn(C)c2c1)C(=O)O.
What is the InChIKey of (2E)-2-[(1-methylindol-6-yl)methylidene]butanoic acid?
The InChIKey is CQIIXLJXVCKGGI-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H15NO2/c1-3-11(14(16)17)8-10-4-5-12-6-7-15(2)13(12)9-10/h4-9H,3H2,1-2H3,(H,16,17)/b11-8+.
What are the key properties of (2E)-2-[(1-methylindol-6-yl)methylidene]butanoic acid?
(2E)-2-[(1-methylindol-6-yl)methylidene]butanoic acid has a molecular weight of 229.28 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(1-methylindol-6-yl)methylidene]butanoic acid is sourced from PubChem (CID 67290795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).