(E)-3-(1-methylindol-2-yl)prop-2-enal

C12H11NO — CID 146445442

IUPAC(E)-3-(1-methylindol-2-yl)prop-2-enal
SMILESCn1c(/C=C/C=O)cc2ccccc21
InChIInChI=1S/C12H11NO/c1-13-11(6-4-8-14)9-10-5-2-3-7-12(10)13/h2-9H,1H3/b6-4+
InChIKeyDYKZUEKCALVWBL-GQCTYLIASA-N
MW185.23 g/mol
LogP2.39
Rot. Bonds2

About (E)-3-(1-methylindol-2-yl)prop-2-enal

(E)-3-(1-methylindol-2-yl)prop-2-enal (PubChem CID 146445442) has the molecular formula C12H11NO and a molecular weight of 185.23 g/mol. Its IUPAC name is (E)-3-(1-methylindol-2-yl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-(1-methylindol-2-yl)prop-2-enal
PubChem CID146445442
Molecular FormulaC12H11NO
Molecular Weight185.23 g/mol
Exact Mass185.08
IUPAC Name(E)-3-(1-methylindol-2-yl)prop-2-enal
SMILESCn1c(/C=C/C=O)cc2ccccc21
InChIInChI=1S/C12H11NO/c1-13-11(6-4-8-14)9-10-5-2-3-7-12(10)13/h2-9H,1H3/b6-4+
InChIKeyDYKZUEKCALVWBL-GQCTYLIASA-N
XLogP2.39
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-methylindol-2-yl)prop-2-enal?
The IUPAC name of (E)-3-(1-methylindol-2-yl)prop-2-enal (CID 146445442) is (E)-3-(1-methylindol-2-yl)prop-2-enal.
What is the SMILES notation for (E)-3-(1-methylindol-2-yl)prop-2-enal?
The canonical SMILES for (E)-3-(1-methylindol-2-yl)prop-2-enal is Cn1c(/C=C/C=O)cc2ccccc21.
What is the InChIKey of (E)-3-(1-methylindol-2-yl)prop-2-enal?
The InChIKey is DYKZUEKCALVWBL-GQCTYLIASA-N. The full InChI is InChI=1S/C12H11NO/c1-13-11(6-4-8-14)9-10-5-2-3-7-12(10)13/h2-9H,1H3/b6-4+.
What are the key properties of (E)-3-(1-methylindol-2-yl)prop-2-enal?
(E)-3-(1-methylindol-2-yl)prop-2-enal has a molecular weight of 185.23 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-methylindol-2-yl)prop-2-enal is sourced from PubChem (CID 146445442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).