5-but-1-ynyl-1H-indole

C12H11N — CID 174890563

IUPAC5-but-1-ynyl-1H-indole
SMILESCCC#Cc1ccc2[nH]ccc2c1
InChIInChI=1S/C12H11N/c1-2-3-4-10-5-6-12-11(9-10)7-8-13-12/h5-9,13H,2H2,1H3
InChIKeyYLDMIOGQDIVXRN-UHFFFAOYSA-N
MW169.23 g/mol
LogP2.93
Rot. Bonds

About 5-but-1-ynyl-1H-indole

5-but-1-ynyl-1H-indole (PubChem CID 174890563) has the molecular formula C12H11N and a molecular weight of 169.23 g/mol. Its IUPAC name is 5-but-1-ynyl-1H-indole.

Molecular Properties

Compound Name5-but-1-ynyl-1H-indole
PubChem CID174890563
Molecular FormulaC12H11N
Molecular Weight169.23 g/mol
Exact Mass169.09
IUPAC Name5-but-1-ynyl-1H-indole
SMILESCCC#Cc1ccc2[nH]ccc2c1
InChIInChI=1S/C12H11N/c1-2-3-4-10-5-6-12-11(9-10)7-8-13-12/h5-9,13H,2H2,1H3
InChIKeyYLDMIOGQDIVXRN-UHFFFAOYSA-N
XLogP2.93
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.23
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

5-(4-chlorobut-1-ynyl)-1H-indole
CID 170467904
ethyl 4-(1H-indol-5-yl)but-3-ynoate
CID 170471402
5-(3-methylbut-1-ynyl)-1H-indole
CID 154695377
2,6-bis(but-1-ynyl)anthracene
CID 58131971
3-(1H-indol-6-yl)prop-2-yn-1-ol
CID 169485137
6-but-1-ynyl-1H-indazole
CID 58499151
ethyl 4-(1H-indol-6-yl)but-3-ynoate
CID 170471405
N-[3-(4-carbamoylphenyl)prop-2-ynyl]-1H-indole-5-carboxamide
CID 90549925
3-(1H-indol-5-yl)-N-[2-(4-methylphenyl)ethyl]prop-2-ynamide
CID 68942700
ethanamine;5-fluoro-1H-indole
CID 175177872
1-(1H-indol-5-yl)-1-pentylhydrazine
CID 70097000
N-(2,2-diphenylethyl)-3-(1H-indol-5-yl)prop-2-ynamide
CID 68944263

Frequently Asked Questions

What is the IUPAC name of 5-but-1-ynyl-1H-indole?
The IUPAC name of 5-but-1-ynyl-1H-indole (CID 174890563) is 5-but-1-ynyl-1H-indole.
What is the SMILES notation for 5-but-1-ynyl-1H-indole?
The canonical SMILES for 5-but-1-ynyl-1H-indole is CCC#Cc1ccc2[nH]ccc2c1.
What is the InChIKey of 5-but-1-ynyl-1H-indole?
The InChIKey is YLDMIOGQDIVXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N/c1-2-3-4-10-5-6-12-11(9-10)7-8-13-12/h5-9,13H,2H2,1H3.
What are the key properties of 5-but-1-ynyl-1H-indole?
5-but-1-ynyl-1H-indole has a molecular weight of 169.23 g/mol, XLogP of 2.93, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-1-ynyl-1H-indole is sourced from PubChem (CID 174890563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).