5-(3-methylbut-1-ynyl)-1H-indole

C13H13N — CID 154695377

IUPAC5-(3-methylbut-1-ynyl)-1H-indole
SMILESCC(C)C#Cc1ccc2[nH]ccc2c1
InChIInChI=1S/C13H13N/c1-10(2)3-4-11-5-6-13-12(9-11)7-8-14-13/h5-10,14H,1-2H3
InChIKeyZMKKYFVVCCFJBF-UHFFFAOYSA-N
MW183.25 g/mol
LogP3.18
Rot. Bonds

About 5-(3-methylbut-1-ynyl)-1H-indole

5-(3-methylbut-1-ynyl)-1H-indole (PubChem CID 154695377) has the molecular formula C13H13N and a molecular weight of 183.25 g/mol. Its IUPAC name is 5-(3-methylbut-1-ynyl)-1H-indole.

Molecular Properties

Compound Name5-(3-methylbut-1-ynyl)-1H-indole
PubChem CID154695377
Molecular FormulaC13H13N
Molecular Weight183.25 g/mol
Exact Mass183.10
IUPAC Name5-(3-methylbut-1-ynyl)-1H-indole
SMILESCC(C)C#Cc1ccc2[nH]ccc2c1
InChIInChI=1S/C13H13N/c1-10(2)3-4-11-5-6-13-12(9-11)7-8-14-13/h5-10,14H,1-2H3
InChIKeyZMKKYFVVCCFJBF-UHFFFAOYSA-N
XLogP3.18
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 53.18
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 5-(3-methylbut-1-ynyl)-1H-indole?
The IUPAC name of 5-(3-methylbut-1-ynyl)-1H-indole (CID 154695377) is 5-(3-methylbut-1-ynyl)-1H-indole.
What is the SMILES notation for 5-(3-methylbut-1-ynyl)-1H-indole?
The canonical SMILES for 5-(3-methylbut-1-ynyl)-1H-indole is CC(C)C#Cc1ccc2[nH]ccc2c1.
What is the InChIKey of 5-(3-methylbut-1-ynyl)-1H-indole?
The InChIKey is ZMKKYFVVCCFJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N/c1-10(2)3-4-11-5-6-13-12(9-11)7-8-14-13/h5-10,14H,1-2H3.
What are the key properties of 5-(3-methylbut-1-ynyl)-1H-indole?
5-(3-methylbut-1-ynyl)-1H-indole has a molecular weight of 183.25 g/mol, XLogP of 3.18, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylbut-1-ynyl)-1H-indole is sourced from PubChem (CID 154695377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).