2-but-3-enyl-3-ethynyl-1-methylindole

C15H15N — CID 102400826

IUPAC2-but-3-enyl-3-ethynyl-1-methylindole
SMILESC#Cc1c(CCC=C)n(C)c2ccccc12
InChIInChI=1S/C15H15N/c1-4-6-10-14-12(5-2)13-9-7-8-11-15(13)16(14)3/h2,4,7-9,11H,1,6,10H2,3H3
InChIKeyYFFYVOVTSLGTAS-UHFFFAOYSA-N
MW209.29 g/mol
LogP3.28
Rot. Bonds3

About 2-but-3-enyl-3-ethynyl-1-methylindole

2-but-3-enyl-3-ethynyl-1-methylindole (PubChem CID 102400826) has the molecular formula C15H15N and a molecular weight of 209.29 g/mol. Its IUPAC name is 2-but-3-enyl-3-ethynyl-1-methylindole.

Molecular Properties

Compound Name2-but-3-enyl-3-ethynyl-1-methylindole
PubChem CID102400826
Molecular FormulaC15H15N
Molecular Weight209.29 g/mol
Exact Mass209.12
IUPAC Name2-but-3-enyl-3-ethynyl-1-methylindole
SMILESC#Cc1c(CCC=C)n(C)c2ccccc12
InChIInChI=1S/C15H15N/c1-4-6-10-14-12(5-2)13-9-7-8-11-15(13)16(14)3/h2,4,7-9,11H,1,6,10H2,3H3
InChIKeyYFFYVOVTSLGTAS-UHFFFAOYSA-N
XLogP3.28
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-but-3-enyl-2-[6-(3-but-3-enyl-1-methylindol-2-yl)-2-pyridinyl]-1-methylindole
CID 122208921
1-methyl-3-pent-4-enylindole-2-carbaldehyde
CID 16723386
1-methyl-3-phenylsulfanyl-2-prop-2-enylindole
CID 134960351
1-methyl-2-(2-thiophen-2-ylethyl)indole-3-carbonitrile
CID 22689226
(Z)-but-2-ene;ethane;9-methylcarbazole;prop-1-ene
CID 144690725
2-[3-(hydroxymethyl)-1-methylindol-2-yl]ethanol
CID 12666442
ethane;bis(9-methylcarbazole)
CID 159710949
ethane;9-methylcarbazole;triphenylene
CID 142356751
1-methyl-2-[(2-methylanilino)methyl]indole-3-carbonitrile
CID 748399
2-(1,3-dimethylindol-2-yl)-1,3-dimethylindole
CID 12742686
(1S)-1-(1-methylindol-3-yl)pent-4-en-1-amine
CID 171226482
3-butan-2-yl-2-butyl-1-methylindole
CID 134480069

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-3-ethynyl-1-methylindole?
The IUPAC name of 2-but-3-enyl-3-ethynyl-1-methylindole (CID 102400826) is 2-but-3-enyl-3-ethynyl-1-methylindole.
What is the SMILES notation for 2-but-3-enyl-3-ethynyl-1-methylindole?
The canonical SMILES for 2-but-3-enyl-3-ethynyl-1-methylindole is C#Cc1c(CCC=C)n(C)c2ccccc12.
What is the InChIKey of 2-but-3-enyl-3-ethynyl-1-methylindole?
The InChIKey is YFFYVOVTSLGTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N/c1-4-6-10-14-12(5-2)13-9-7-8-11-15(13)16(14)3/h2,4,7-9,11H,1,6,10H2,3H3.
What are the key properties of 2-but-3-enyl-3-ethynyl-1-methylindole?
2-but-3-enyl-3-ethynyl-1-methylindole has a molecular weight of 209.29 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enyl-3-ethynyl-1-methylindole is sourced from PubChem (CID 102400826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).