4-(6-chloro-1H-indol-5-yl)but-3-ynenitrile

C12H7ClN2 — CID 170474996

IUPAC4-(6-chloro-1H-indol-5-yl)but-3-ynenitrile
SMILESN#CCC#Cc1cc2cc[nH]c2cc1Cl
InChIInChI=1S/C12H7ClN2/c13-11-8-12-10(4-6-15-12)7-9(11)3-1-2-5-14/h4,6-8,15H,2H2
InChIKeyJNBNDPVFNIXCLJ-UHFFFAOYSA-N
MW214.65 g/mol
LogP3.09
Rot. Bonds

About 4-(6-chloro-1H-indol-5-yl)but-3-ynenitrile

4-(6-chloro-1H-indol-5-yl)but-3-ynenitrile (PubChem CID 170474996) has the molecular formula C12H7ClN2 and a molecular weight of 214.65 g/mol. Its IUPAC name is 4-(6-chloro-1H-indol-5-yl)but-3-ynenitrile.

Molecular Properties

Compound Name4-(6-chloro-1H-indol-5-yl)but-3-ynenitrile
PubChem CID170474996
Molecular FormulaC12H7ClN2
Molecular Weight214.65 g/mol
Exact Mass214.03
IUPAC Name4-(6-chloro-1H-indol-5-yl)but-3-ynenitrile
SMILESN#CCC#Cc1cc2cc[nH]c2cc1Cl
InChIInChI=1S/C12H7ClN2/c13-11-8-12-10(4-6-15-12)7-9(11)3-1-2-5-14/h4,6-8,15H,2H2
InChIKeyJNBNDPVFNIXCLJ-UHFFFAOYSA-N
XLogP3.09
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.65
LogP ≤ 53.09
H-Bond Donors ≤ 51
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 4-(6-chloro-1H-indol-5-yl)but-3-ynenitrile?
The IUPAC name of 4-(6-chloro-1H-indol-5-yl)but-3-ynenitrile (CID 170474996) is 4-(6-chloro-1H-indol-5-yl)but-3-ynenitrile.
What is the SMILES notation for 4-(6-chloro-1H-indol-5-yl)but-3-ynenitrile?
The canonical SMILES for 4-(6-chloro-1H-indol-5-yl)but-3-ynenitrile is N#CCC#Cc1cc2cc[nH]c2cc1Cl.
What is the InChIKey of 4-(6-chloro-1H-indol-5-yl)but-3-ynenitrile?
The InChIKey is JNBNDPVFNIXCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN2/c13-11-8-12-10(4-6-15-12)7-9(11)3-1-2-5-14/h4,6-8,15H,2H2.
What are the key properties of 4-(6-chloro-1H-indol-5-yl)but-3-ynenitrile?
4-(6-chloro-1H-indol-5-yl)but-3-ynenitrile has a molecular weight of 214.65 g/mol, XLogP of 3.09, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-1H-indol-5-yl)but-3-ynenitrile is sourced from PubChem (CID 170474996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).