5-ethynyl-1-propan-2-ylindole

C13H13N — CID 155919851

IUPAC5-ethynyl-1-propan-2-ylindole
SMILESC#Cc1ccc2c(ccn2C(C)C)c1
InChIInChI=1S/C13H13N/c1-4-11-5-6-13-12(9-11)7-8-14(13)10(2)3/h1,5-10H,2-3H3
InChIKeyAJMNDMVQFZRPDL-UHFFFAOYSA-N
MW183.25 g/mol
LogP3.20
Rot. Bonds1

About 5-ethynyl-1-propan-2-ylindole

5-ethynyl-1-propan-2-ylindole (PubChem CID 155919851) has the molecular formula C13H13N and a molecular weight of 183.25 g/mol. Its IUPAC name is 5-ethynyl-1-propan-2-ylindole.

Molecular Properties

Compound Name5-ethynyl-1-propan-2-ylindole
PubChem CID155919851
Molecular FormulaC13H13N
Molecular Weight183.25 g/mol
Exact Mass183.10
IUPAC Name5-ethynyl-1-propan-2-ylindole
SMILESC#Cc1ccc2c(ccn2C(C)C)c1
InChIInChI=1S/C13H13N/c1-4-11-5-6-13-12(9-11)7-8-14(13)10(2)3/h1,5-10H,2-3H3
InChIKeyAJMNDMVQFZRPDL-UHFFFAOYSA-N
XLogP3.20
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 53.20
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 5-ethynyl-1-propan-2-ylindole?
The IUPAC name of 5-ethynyl-1-propan-2-ylindole (CID 155919851) is 5-ethynyl-1-propan-2-ylindole.
What is the SMILES notation for 5-ethynyl-1-propan-2-ylindole?
The canonical SMILES for 5-ethynyl-1-propan-2-ylindole is C#Cc1ccc2c(ccn2C(C)C)c1.
What is the InChIKey of 5-ethynyl-1-propan-2-ylindole?
The InChIKey is AJMNDMVQFZRPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N/c1-4-11-5-6-13-12(9-11)7-8-14(13)10(2)3/h1,5-10H,2-3H3.
What are the key properties of 5-ethynyl-1-propan-2-ylindole?
5-ethynyl-1-propan-2-ylindole has a molecular weight of 183.25 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-1-propan-2-ylindole is sourced from PubChem (CID 155919851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).