2-ethynyl-1-methylindole

C11H9N — CID 12839097

IUPAC2-ethynyl-1-methylindole
SMILESC#Cc1cc2ccccc2n1C
InChIInChI=1S/C11H9N/c1-3-10-8-9-6-4-5-7-11(9)12(10)2/h1,4-8H,2H3
InChIKeyKKFMTTIGOXDYOP-UHFFFAOYSA-N
MW155.20 g/mol
LogP2.16
Rot. Bonds

About 2-ethynyl-1-methylindole

2-ethynyl-1-methylindole (PubChem CID 12839097) has the molecular formula C11H9N and a molecular weight of 155.20 g/mol. Its IUPAC name is 2-ethynyl-1-methylindole.

Molecular Properties

Compound Name2-ethynyl-1-methylindole
PubChem CID12839097
Molecular FormulaC11H9N
Molecular Weight155.20 g/mol
Exact Mass155.07
IUPAC Name2-ethynyl-1-methylindole
SMILESC#Cc1cc2ccccc2n1C
InChIInChI=1S/C11H9N/c1-3-10-8-9-6-4-5-7-11(9)12(10)2/h1,4-8H,2H3
InChIKeyKKFMTTIGOXDYOP-UHFFFAOYSA-N
XLogP2.16
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-ethynyl-1-methylindole?
The IUPAC name of 2-ethynyl-1-methylindole (CID 12839097) is 2-ethynyl-1-methylindole.
What is the SMILES notation for 2-ethynyl-1-methylindole?
The canonical SMILES for 2-ethynyl-1-methylindole is C#Cc1cc2ccccc2n1C.
What is the InChIKey of 2-ethynyl-1-methylindole?
The InChIKey is KKFMTTIGOXDYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N/c1-3-10-8-9-6-4-5-7-11(9)12(10)2/h1,4-8H,2H3.
What are the key properties of 2-ethynyl-1-methylindole?
2-ethynyl-1-methylindole has a molecular weight of 155.20 g/mol, XLogP of 2.16, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-1-methylindole is sourced from PubChem (CID 12839097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).