4-[(1E)-3-methylbuta-1,3-dienyl]-1H-indole

C13H13N — CID 132505356

IUPAC4-[(1E)-3-methylbuta-1,3-dienyl]-1H-indole
SMILESC=C(C)/C=C/c1cccc2[nH]ccc12
InChIInChI=1S/C13H13N/c1-10(2)6-7-11-4-3-5-13-12(11)8-9-14-13/h3-9,14H,1H2,2H3/b7-6+
InChIKeyYSFOEIWMNUWPCJ-VOTSOKGWSA-N
MW183.25 g/mol
LogP3.76
Rot. Bonds2

About 4-[(1E)-3-methylbuta-1,3-dienyl]-1H-indole

4-[(1E)-3-methylbuta-1,3-dienyl]-1H-indole (PubChem CID 132505356) has the molecular formula C13H13N and a molecular weight of 183.25 g/mol. Its IUPAC name is 4-[(1E)-3-methylbuta-1,3-dienyl]-1H-indole.

Molecular Properties

Compound Name4-[(1E)-3-methylbuta-1,3-dienyl]-1H-indole
PubChem CID132505356
Molecular FormulaC13H13N
Molecular Weight183.25 g/mol
Exact Mass183.10
IUPAC Name4-[(1E)-3-methylbuta-1,3-dienyl]-1H-indole
SMILESC=C(C)/C=C/c1cccc2[nH]ccc12
InChIInChI=1S/C13H13N/c1-10(2)6-7-11-4-3-5-13-12(11)8-9-14-13/h3-9,14H,1H2,2H3/b7-6+
InChIKeyYSFOEIWMNUWPCJ-VOTSOKGWSA-N
XLogP3.76
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1E)-3-methylbuta-1,3-dienyl]-1H-indole?
The IUPAC name of 4-[(1E)-3-methylbuta-1,3-dienyl]-1H-indole (CID 132505356) is 4-[(1E)-3-methylbuta-1,3-dienyl]-1H-indole.
What is the SMILES notation for 4-[(1E)-3-methylbuta-1,3-dienyl]-1H-indole?
The canonical SMILES for 4-[(1E)-3-methylbuta-1,3-dienyl]-1H-indole is C=C(C)/C=C/c1cccc2[nH]ccc12.
What is the InChIKey of 4-[(1E)-3-methylbuta-1,3-dienyl]-1H-indole?
The InChIKey is YSFOEIWMNUWPCJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H13N/c1-10(2)6-7-11-4-3-5-13-12(11)8-9-14-13/h3-9,14H,1H2,2H3/b7-6+.
What are the key properties of 4-[(1E)-3-methylbuta-1,3-dienyl]-1H-indole?
4-[(1E)-3-methylbuta-1,3-dienyl]-1H-indole has a molecular weight of 183.25 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E)-3-methylbuta-1,3-dienyl]-1H-indole is sourced from PubChem (CID 132505356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).