(3E)-3-benzylidene-1,2-dihydroindole-2-carbaldehyde

C16H13NO — CID 175021928

IUPAC(3E)-3-benzylidene-1,2-dihydroindole-2-carbaldehyde
SMILESO=CC1Nc2ccccc2/C1=C\c1ccccc1
InChIInChI=1S/C16H13NO/c18-11-16-14(10-12-6-2-1-3-7-12)13-8-4-5-9-15(13)17-16/h1-11,16-17H/b14-10+
InChIKeyABZTYCHBIQXNBA-GXDHUFHOSA-N
MW235.29 g/mol
LogP3.22
Rot. Bonds2

About (3E)-3-benzylidene-1,2-dihydroindole-2-carbaldehyde

(3E)-3-benzylidene-1,2-dihydroindole-2-carbaldehyde (PubChem CID 175021928) has the molecular formula C16H13NO and a molecular weight of 235.29 g/mol. Its IUPAC name is (3E)-3-benzylidene-1,2-dihydroindole-2-carbaldehyde.

Molecular Properties

Compound Name(3E)-3-benzylidene-1,2-dihydroindole-2-carbaldehyde
PubChem CID175021928
Molecular FormulaC16H13NO
Molecular Weight235.29 g/mol
Exact Mass235.10
IUPAC Name(3E)-3-benzylidene-1,2-dihydroindole-2-carbaldehyde
SMILESO=CC1Nc2ccccc2/C1=C\c1ccccc1
InChIInChI=1S/C16H13NO/c18-11-16-14(10-12-6-2-1-3-7-12)13-8-4-5-9-15(13)17-16/h1-11,16-17H/b14-10+
InChIKeyABZTYCHBIQXNBA-GXDHUFHOSA-N
XLogP3.22
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-benzylidene-1,2-dihydroindole-2-carbaldehyde?
The IUPAC name of (3E)-3-benzylidene-1,2-dihydroindole-2-carbaldehyde (CID 175021928) is (3E)-3-benzylidene-1,2-dihydroindole-2-carbaldehyde.
What is the SMILES notation for (3E)-3-benzylidene-1,2-dihydroindole-2-carbaldehyde?
The canonical SMILES for (3E)-3-benzylidene-1,2-dihydroindole-2-carbaldehyde is O=CC1Nc2ccccc2/C1=C\c1ccccc1.
What is the InChIKey of (3E)-3-benzylidene-1,2-dihydroindole-2-carbaldehyde?
The InChIKey is ABZTYCHBIQXNBA-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H13NO/c18-11-16-14(10-12-6-2-1-3-7-12)13-8-4-5-9-15(13)17-16/h1-11,16-17H/b14-10+.
What are the key properties of (3E)-3-benzylidene-1,2-dihydroindole-2-carbaldehyde?
(3E)-3-benzylidene-1,2-dihydroindole-2-carbaldehyde has a molecular weight of 235.29 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-benzylidene-1,2-dihydroindole-2-carbaldehyde is sourced from PubChem (CID 175021928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).