1-[(E)-but-2-enyl]indole-6-carbaldehyde

C13H13NO — CID 102910985

IUPAC1-[(E)-but-2-enyl]indole-6-carbaldehyde
SMILESC/C=C/Cn1ccc2ccc(C=O)cc21
InChIInChI=1S/C13H13NO/c1-2-3-7-14-8-6-12-5-4-11(10-15)9-13(12)14/h2-6,8-10H,7H2,1H3/b3-2+
InChIKeyUVOFZXQQSXNGEZ-NSCUHMNNSA-N
MW199.25 g/mol
LogP3.03
Rot. Bonds3

About 1-[(E)-but-2-enyl]indole-6-carbaldehyde

1-[(E)-but-2-enyl]indole-6-carbaldehyde (PubChem CID 102910985) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is 1-[(E)-but-2-enyl]indole-6-carbaldehyde.

Molecular Properties

Compound Name1-[(E)-but-2-enyl]indole-6-carbaldehyde
PubChem CID102910985
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name1-[(E)-but-2-enyl]indole-6-carbaldehyde
SMILESC/C=C/Cn1ccc2ccc(C=O)cc21
InChIInChI=1S/C13H13NO/c1-2-3-7-14-8-6-12-5-4-11(10-15)9-13(12)14/h2-6,8-10H,7H2,1H3/b3-2+
InChIKeyUVOFZXQQSXNGEZ-NSCUHMNNSA-N
XLogP3.03
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-but-2-enyl]-6-chloroindole
CID 116620573
1-butylindole-6-carbaldehyde
CID 102910960
1-(3-hydroxypropyl)indole-6-carbaldehyde
CID 102911092
2-(6-formylindol-1-yl)acetamide
CID 28958282
1-[(2,4,6-trimethylphenyl)methyl]indole-6-carbaldehyde
CID 102910928
1-[3-(dimethylamino)propyl]indole-6-carbaldehyde
CID 102911050
1-(3,3,3-trifluoropropyl)indole-6-carbaldehyde
CID 102911175
1-(4-methoxybutyl)indole-6-carbaldehyde
CID 102910948
1-[(4-hydroxyphenyl)methyl]indole-6-carbaldehyde
CID 102911304
1-(5-hydroxypentyl)indole-6-carbaldehyde
CID 102911097
1-[(3-methylphenyl)methyl]indole-6-carbaldehyde
CID 17221168
1-[2-(2-methoxyethoxy)ethyl]indole-6-carbaldehyde
CID 102911359

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-2-enyl]indole-6-carbaldehyde?
The IUPAC name of 1-[(E)-but-2-enyl]indole-6-carbaldehyde (CID 102910985) is 1-[(E)-but-2-enyl]indole-6-carbaldehyde.
What is the SMILES notation for 1-[(E)-but-2-enyl]indole-6-carbaldehyde?
The canonical SMILES for 1-[(E)-but-2-enyl]indole-6-carbaldehyde is C/C=C/Cn1ccc2ccc(C=O)cc21.
What is the InChIKey of 1-[(E)-but-2-enyl]indole-6-carbaldehyde?
The InChIKey is UVOFZXQQSXNGEZ-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H13NO/c1-2-3-7-14-8-6-12-5-4-11(10-15)9-13(12)14/h2-6,8-10H,7H2,1H3/b3-2+.
What are the key properties of 1-[(E)-but-2-enyl]indole-6-carbaldehyde?
1-[(E)-but-2-enyl]indole-6-carbaldehyde has a molecular weight of 199.25 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-enyl]indole-6-carbaldehyde is sourced from PubChem (CID 102910985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).