N-[2-(5-chloroindol-1-yl)ethyl]but-2-ynamide

C14H13ClN2O — CID 146075811

IUPACN-[2-(5-chloroindol-1-yl)ethyl]but-2-ynamide
SMILESCC#CC(=O)NCCn1ccc2cc(Cl)ccc21
InChIInChI=1S/C14H13ClN2O/c1-2-3-14(18)16-7-9-17-8-6-11-10-12(15)4-5-13(11)17/h4-6,8,10H,7,9H2,1H3,(H,16,18)
InChIKeyXEFUMLAVZZPWJT-UHFFFAOYSA-N
MW260.72 g/mol
LogP2.43
Rot. Bonds3

About N-[2-(5-chloroindol-1-yl)ethyl]but-2-ynamide

N-[2-(5-chloroindol-1-yl)ethyl]but-2-ynamide (PubChem CID 146075811) has the molecular formula C14H13ClN2O and a molecular weight of 260.72 g/mol. Its IUPAC name is N-[2-(5-chloroindol-1-yl)ethyl]but-2-ynamide.

Molecular Properties

Compound NameN-[2-(5-chloroindol-1-yl)ethyl]but-2-ynamide
PubChem CID146075811
Molecular FormulaC14H13ClN2O
Molecular Weight260.72 g/mol
Exact Mass260.07
IUPAC NameN-[2-(5-chloroindol-1-yl)ethyl]but-2-ynamide
SMILESCC#CC(=O)NCCn1ccc2cc(Cl)ccc21
InChIInChI=1S/C14H13ClN2O/c1-2-3-14(18)16-7-9-17-8-6-11-10-12(15)4-5-13(11)17/h4-6,8,10H,7,9H2,1H3,(H,16,18)
InChIKeyXEFUMLAVZZPWJT-UHFFFAOYSA-N
XLogP2.43
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.72
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-[2-(5-chloroindol-1-yl)ethyl]but-2-ynamide?
The IUPAC name of N-[2-(5-chloroindol-1-yl)ethyl]but-2-ynamide (CID 146075811) is N-[2-(5-chloroindol-1-yl)ethyl]but-2-ynamide.
What is the SMILES notation for N-[2-(5-chloroindol-1-yl)ethyl]but-2-ynamide?
The canonical SMILES for N-[2-(5-chloroindol-1-yl)ethyl]but-2-ynamide is CC#CC(=O)NCCn1ccc2cc(Cl)ccc21.
What is the InChIKey of N-[2-(5-chloroindol-1-yl)ethyl]but-2-ynamide?
The InChIKey is XEFUMLAVZZPWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O/c1-2-3-14(18)16-7-9-17-8-6-11-10-12(15)4-5-13(11)17/h4-6,8,10H,7,9H2,1H3,(H,16,18).
What are the key properties of N-[2-(5-chloroindol-1-yl)ethyl]but-2-ynamide?
N-[2-(5-chloroindol-1-yl)ethyl]but-2-ynamide has a molecular weight of 260.72 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloroindol-1-yl)ethyl]but-2-ynamide is sourced from PubChem (CID 146075811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).