3-but-3-enyl-1H-indole

C12H13N — CID 57142098

IUPAC3-but-3-enyl-1H-indole
SMILESC=CCCc1c[nH]c2ccccc12
InChIInChI=1S/C12H13N/c1-2-3-6-10-9-13-12-8-5-4-7-11(10)12/h2,4-5,7-9,13H,1,3,6H2
InChIKeyHKDOJAIZVSWKNY-UHFFFAOYSA-N
MW171.24 g/mol
LogP3.29
Rot. Bonds3

About 3-but-3-enyl-1H-indole

3-but-3-enyl-1H-indole (PubChem CID 57142098) has the molecular formula C12H13N and a molecular weight of 171.24 g/mol. Its IUPAC name is 3-but-3-enyl-1H-indole.

Molecular Properties

Compound Name3-but-3-enyl-1H-indole
PubChem CID57142098
Molecular FormulaC12H13N
Molecular Weight171.24 g/mol
Exact Mass171.10
IUPAC Name3-but-3-enyl-1H-indole
SMILESC=CCCc1c[nH]c2ccccc12
InChIInChI=1S/C12H13N/c1-2-3-6-10-9-13-12-8-5-4-7-11(10)12/h2,4-5,7-9,13H,1,3,6H2
InChIKeyHKDOJAIZVSWKNY-UHFFFAOYSA-N
XLogP3.29
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(1H-indol-3-yl)butyl]-1H-indole
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N-[3-(1H-indol-3-yl)propylidene]formamide
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3-(1H-indol-3-yl)propylazanium chloride
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3-(1H-indol-3-yl)propane-1,1-diol
CID 22219738
N-[2-(1H-indol-3-yl)ethyl]but-3-enethioamide
CID 3005127
5-(1H-indol-3-yl)-2-methylpent-2-enoic acid
CID 91332063
8-(1H-indol-3-yl)octan-1-amine
CID 57188115
3-heptyl-1H-indole
CID 15360907
prop-2-enyl 2-(1H-indol-3-yl)acetate
CID 14701449
CID 135044640
CID 135044640
3-[2-(1H-indol-3-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine
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Frequently Asked Questions

What is the IUPAC name of 3-but-3-enyl-1H-indole?
The IUPAC name of 3-but-3-enyl-1H-indole (CID 57142098) is 3-but-3-enyl-1H-indole.
What is the SMILES notation for 3-but-3-enyl-1H-indole?
The canonical SMILES for 3-but-3-enyl-1H-indole is C=CCCc1c[nH]c2ccccc12.
What is the InChIKey of 3-but-3-enyl-1H-indole?
The InChIKey is HKDOJAIZVSWKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N/c1-2-3-6-10-9-13-12-8-5-4-7-11(10)12/h2,4-5,7-9,13H,1,3,6H2.
What are the key properties of 3-but-3-enyl-1H-indole?
3-but-3-enyl-1H-indole has a molecular weight of 171.24 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enyl-1H-indole is sourced from PubChem (CID 57142098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).