4-(2-phenylethynyl)-1H-indole

C16H11N — CID 138972827

IUPAC4-(2-phenylethynyl)-1H-indole
SMILESC(#Cc1cccc2[nH]ccc12)c1ccccc1
InChIInChI=1S/C16H11N/c1-2-5-13(6-3-1)9-10-14-7-4-8-16-15(14)11-12-17-16/h1-8,11-12,17H
InChIKeyHJJOROPSUROZSX-UHFFFAOYSA-N
MW217.27 g/mol
LogP3.57
Rot. Bonds

About 4-(2-phenylethynyl)-1H-indole

4-(2-phenylethynyl)-1H-indole (PubChem CID 138972827) has the molecular formula C16H11N and a molecular weight of 217.27 g/mol. Its IUPAC name is 4-(2-phenylethynyl)-1H-indole.

Molecular Properties

Compound Name4-(2-phenylethynyl)-1H-indole
PubChem CID138972827
Molecular FormulaC16H11N
Molecular Weight217.27 g/mol
Exact Mass217.09
IUPAC Name4-(2-phenylethynyl)-1H-indole
SMILESC(#Cc1cccc2[nH]ccc12)c1ccccc1
InChIInChI=1S/C16H11N/c1-2-5-13(6-3-1)9-10-14-7-4-8-16-15(14)11-12-17-16/h1-8,11-12,17H
InChIKeyHJJOROPSUROZSX-UHFFFAOYSA-N
XLogP3.57
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylethynyl)-1H-indole?
The IUPAC name of 4-(2-phenylethynyl)-1H-indole (CID 138972827) is 4-(2-phenylethynyl)-1H-indole.
What is the SMILES notation for 4-(2-phenylethynyl)-1H-indole?
The canonical SMILES for 4-(2-phenylethynyl)-1H-indole is C(#Cc1cccc2[nH]ccc12)c1ccccc1.
What is the InChIKey of 4-(2-phenylethynyl)-1H-indole?
The InChIKey is HJJOROPSUROZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N/c1-2-5-13(6-3-1)9-10-14-7-4-8-16-15(14)11-12-17-16/h1-8,11-12,17H.
What are the key properties of 4-(2-phenylethynyl)-1H-indole?
4-(2-phenylethynyl)-1H-indole has a molecular weight of 217.27 g/mol, XLogP of 3.57, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylethynyl)-1H-indole is sourced from PubChem (CID 138972827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).