3-chloro-5-[2-(1H-indol-5-yl)ethynyl]pyridine-2-carbonitrile

C16H8ClN3 — CID 66892311

IUPAC3-chloro-5-[2-(1H-indol-5-yl)ethynyl]pyridine-2-carbonitrile
SMILESN#Cc1ncc(C#Cc2ccc3[nH]ccc3c2)cc1Cl
InChIInChI=1S/C16H8ClN3/c17-14-8-12(10-20-16(14)9-18)2-1-11-3-4-15-13(7-11)5-6-19-15/h3-8,10,19H
InChIKeyVXUYHIBNJQBEIU-UHFFFAOYSA-N
MW277.71 g/mol
LogP3.49
Rot. Bonds

About 3-chloro-5-[2-(1H-indol-5-yl)ethynyl]pyridine-2-carbonitrile

3-chloro-5-[2-(1H-indol-5-yl)ethynyl]pyridine-2-carbonitrile (PubChem CID 66892311) has the molecular formula C16H8ClN3 and a molecular weight of 277.71 g/mol. Its IUPAC name is 3-chloro-5-[2-(1H-indol-5-yl)ethynyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-[2-(1H-indol-5-yl)ethynyl]pyridine-2-carbonitrile
PubChem CID66892311
Molecular FormulaC16H8ClN3
Molecular Weight277.71 g/mol
Exact Mass277.04
IUPAC Name3-chloro-5-[2-(1H-indol-5-yl)ethynyl]pyridine-2-carbonitrile
SMILESN#Cc1ncc(C#Cc2ccc3[nH]ccc3c2)cc1Cl
InChIInChI=1S/C16H8ClN3/c17-14-8-12(10-20-16(14)9-18)2-1-11-3-4-15-13(7-11)5-6-19-15/h3-8,10,19H
InChIKeyVXUYHIBNJQBEIU-UHFFFAOYSA-N
XLogP3.49
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 53.49
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 3-chloro-5-[2-(1H-indol-5-yl)ethynyl]pyridine-2-carbonitrile?
The IUPAC name of 3-chloro-5-[2-(1H-indol-5-yl)ethynyl]pyridine-2-carbonitrile (CID 66892311) is 3-chloro-5-[2-(1H-indol-5-yl)ethynyl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-chloro-5-[2-(1H-indol-5-yl)ethynyl]pyridine-2-carbonitrile?
The canonical SMILES for 3-chloro-5-[2-(1H-indol-5-yl)ethynyl]pyridine-2-carbonitrile is N#Cc1ncc(C#Cc2ccc3[nH]ccc3c2)cc1Cl.
What is the InChIKey of 3-chloro-5-[2-(1H-indol-5-yl)ethynyl]pyridine-2-carbonitrile?
The InChIKey is VXUYHIBNJQBEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8ClN3/c17-14-8-12(10-20-16(14)9-18)2-1-11-3-4-15-13(7-11)5-6-19-15/h3-8,10,19H.
What are the key properties of 3-chloro-5-[2-(1H-indol-5-yl)ethynyl]pyridine-2-carbonitrile?
3-chloro-5-[2-(1H-indol-5-yl)ethynyl]pyridine-2-carbonitrile has a molecular weight of 277.71 g/mol, XLogP of 3.49, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[2-(1H-indol-5-yl)ethynyl]pyridine-2-carbonitrile is sourced from PubChem (CID 66892311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).