5-(4-chlorobut-1-ynyl)-1H-indole

C12H10ClN — CID 170467904

IUPAC5-(4-chlorobut-1-ynyl)-1H-indole
SMILESClCCC#Cc1ccc2[nH]ccc2c1
InChIInChI=1S/C12H10ClN/c13-7-2-1-3-10-4-5-12-11(9-10)6-8-14-12/h4-6,8-9,14H,2,7H2
InChIKeyWAHNGDOMZJTXKN-UHFFFAOYSA-N
MW203.67 g/mol
LogP3.15
Rot. Bonds1

About 5-(4-chlorobut-1-ynyl)-1H-indole

5-(4-chlorobut-1-ynyl)-1H-indole (PubChem CID 170467904) has the molecular formula C12H10ClN and a molecular weight of 203.67 g/mol. Its IUPAC name is 5-(4-chlorobut-1-ynyl)-1H-indole.

Molecular Properties

Compound Name5-(4-chlorobut-1-ynyl)-1H-indole
PubChem CID170467904
Molecular FormulaC12H10ClN
Molecular Weight203.67 g/mol
Exact Mass203.05
IUPAC Name5-(4-chlorobut-1-ynyl)-1H-indole
SMILESClCCC#Cc1ccc2[nH]ccc2c1
InChIInChI=1S/C12H10ClN/c13-7-2-1-3-10-4-5-12-11(9-10)6-8-14-12/h4-6,8-9,14H,2,7H2
InChIKeyWAHNGDOMZJTXKN-UHFFFAOYSA-N
XLogP3.15
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.67
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

5-but-1-ynyl-1H-indole
CID 174890563
5-(3-methylbut-1-ynyl)-1H-indole
CID 154695377
ethyl 4-(1H-indol-5-yl)but-3-ynoate
CID 170471402
2-(4-chlorobut-1-ynyl)-6-methoxynaphthalene
CID 54995772
3-(1H-indol-6-yl)prop-2-yn-1-ol
CID 169485137
6-(4-chlorobut-1-ynyl)-2-methyl-1H-quinolin-4-one
CID 170468512
6-(4-chlorobut-1-ynyl)-1H-indazol-3-amine
CID 170467964
4-(4-chlorobut-1-ynyl)-2-methylaniline
CID 170467501
3-chloro-5-[2-(1H-indol-5-yl)ethynyl]pyridine-2-carbonitrile
CID 66892311
N-[3-(4-carbamoylphenyl)prop-2-ynyl]-1H-indole-5-carboxamide
CID 90549925
4-(4-chlorobut-1-ynyl)-1-fluoro-2-nitrobenzene
CID 170468145
2-(4-chlorobut-1-ynyl)-5H-pyrrolo[2,3-b]pyrazine
CID 170467919

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorobut-1-ynyl)-1H-indole?
The IUPAC name of 5-(4-chlorobut-1-ynyl)-1H-indole (CID 170467904) is 5-(4-chlorobut-1-ynyl)-1H-indole.
What is the SMILES notation for 5-(4-chlorobut-1-ynyl)-1H-indole?
The canonical SMILES for 5-(4-chlorobut-1-ynyl)-1H-indole is ClCCC#Cc1ccc2[nH]ccc2c1.
What is the InChIKey of 5-(4-chlorobut-1-ynyl)-1H-indole?
The InChIKey is WAHNGDOMZJTXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN/c13-7-2-1-3-10-4-5-12-11(9-10)6-8-14-12/h4-6,8-9,14H,2,7H2.
What are the key properties of 5-(4-chlorobut-1-ynyl)-1H-indole?
5-(4-chlorobut-1-ynyl)-1H-indole has a molecular weight of 203.67 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorobut-1-ynyl)-1H-indole is sourced from PubChem (CID 170467904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).