2-[(1Z)-buta-1,3-dienyl]-1-methylindole

C13H13N — CID 142244714

IUPAC2-[(1Z)-buta-1,3-dienyl]-1-methylindole
SMILESC=C/C=C\c1cc2ccccc2n1C
InChIInChI=1S/C13H13N/c1-3-4-8-12-10-11-7-5-6-9-13(11)14(12)2/h3-10H,1H2,2H3/b8-4-
InChIKeyIOKKXZLRPVKDAB-YWEYNIOJSA-N
MW183.25 g/mol
LogP3.38
Rot. Bonds2

About 2-[(1Z)-buta-1,3-dienyl]-1-methylindole

2-[(1Z)-buta-1,3-dienyl]-1-methylindole (PubChem CID 142244714) has the molecular formula C13H13N and a molecular weight of 183.25 g/mol. Its IUPAC name is 2-[(1Z)-buta-1,3-dienyl]-1-methylindole.

Molecular Properties

Compound Name2-[(1Z)-buta-1,3-dienyl]-1-methylindole
PubChem CID142244714
Molecular FormulaC13H13N
Molecular Weight183.25 g/mol
Exact Mass183.10
IUPAC Name2-[(1Z)-buta-1,3-dienyl]-1-methylindole
SMILESC=C/C=C\c1cc2ccccc2n1C
InChIInChI=1S/C13H13N/c1-3-4-8-12-10-11-7-5-6-9-13(11)14(12)2/h3-10H,1H2,2H3/b8-4-
InChIKeyIOKKXZLRPVKDAB-YWEYNIOJSA-N
XLogP3.38
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-1-methylindole?
The IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-1-methylindole (CID 142244714) is 2-[(1Z)-buta-1,3-dienyl]-1-methylindole.
What is the SMILES notation for 2-[(1Z)-buta-1,3-dienyl]-1-methylindole?
The canonical SMILES for 2-[(1Z)-buta-1,3-dienyl]-1-methylindole is C=C/C=C\c1cc2ccccc2n1C.
What is the InChIKey of 2-[(1Z)-buta-1,3-dienyl]-1-methylindole?
The InChIKey is IOKKXZLRPVKDAB-YWEYNIOJSA-N. The full InChI is InChI=1S/C13H13N/c1-3-4-8-12-10-11-7-5-6-9-13(11)14(12)2/h3-10H,1H2,2H3/b8-4-.
What are the key properties of 2-[(1Z)-buta-1,3-dienyl]-1-methylindole?
2-[(1Z)-buta-1,3-dienyl]-1-methylindole has a molecular weight of 183.25 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-buta-1,3-dienyl]-1-methylindole is sourced from PubChem (CID 142244714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).