1-(4-chlorobutyl)indole-3-carbonitrile

C13H13ClN2 — CID 10331529

IUPAC1-(4-chlorobutyl)indole-3-carbonitrile
SMILESN#Cc1cn(CCCCCl)c2ccccc12
InChIInChI=1S/C13H13ClN2/c14-7-3-4-8-16-10-11(9-15)12-5-1-2-6-13(12)16/h1-2,5-6,10H,3-4,7-8H2
InChIKeyAPSRHWCYIRGJAY-UHFFFAOYSA-N
MW232.71 g/mol
LogP3.53
Rot. Bonds4

About 1-(4-chlorobutyl)indole-3-carbonitrile

1-(4-chlorobutyl)indole-3-carbonitrile (PubChem CID 10331529) has the molecular formula C13H13ClN2 and a molecular weight of 232.71 g/mol. Its IUPAC name is 1-(4-chlorobutyl)indole-3-carbonitrile.

Molecular Properties

Compound Name1-(4-chlorobutyl)indole-3-carbonitrile
PubChem CID10331529
Molecular FormulaC13H13ClN2
Molecular Weight232.71 g/mol
Exact Mass232.08
IUPAC Name1-(4-chlorobutyl)indole-3-carbonitrile
SMILESN#Cc1cn(CCCCCl)c2ccccc12
InChIInChI=1S/C13H13ClN2/c14-7-3-4-8-16-10-11(9-15)12-5-1-2-6-13(12)16/h1-2,5-6,10H,3-4,7-8H2
InChIKeyAPSRHWCYIRGJAY-UHFFFAOYSA-N
XLogP3.53
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.71
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-(3-cyanoindol-1-yl)hexanoic acid
CID 71567711
1-[(4-methylphenyl)methyl]indole-3-carbonitrile
CID 82086176
1-[(2-methylphenyl)methyl]indole-3-carbonitrile
CID 82086172
[1-(5-fluoropentyl)indol-3-yl]methylidyneoxidanium
CID 177415269
N-butyl-2-(3-cyanoindol-1-yl)-N-ethylacetamide
CID 46858716
N-benzyl-2-(3-cyanoindol-1-yl)acetamide
CID 668666
1-(4-chlorobutyl)pyrrole-2-carbonitrile
CID 114650701
1-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propyl]indole-3-carbonitrile
CID 69072549
9-(6-chlorohexyl)carbazole
CID 63465812
2-(3-cyanoindol-1-yl)-N-propylacetamide
CID 46858778
1-(4-phenylbutyl)indole-4-carbonitrile
CID 107919078
1-(4-aminobutyl)indole-4-carbonitrile
CID 107918909

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobutyl)indole-3-carbonitrile?
The IUPAC name of 1-(4-chlorobutyl)indole-3-carbonitrile (CID 10331529) is 1-(4-chlorobutyl)indole-3-carbonitrile.
What is the SMILES notation for 1-(4-chlorobutyl)indole-3-carbonitrile?
The canonical SMILES for 1-(4-chlorobutyl)indole-3-carbonitrile is N#Cc1cn(CCCCCl)c2ccccc12.
What is the InChIKey of 1-(4-chlorobutyl)indole-3-carbonitrile?
The InChIKey is APSRHWCYIRGJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2/c14-7-3-4-8-16-10-11(9-15)12-5-1-2-6-13(12)16/h1-2,5-6,10H,3-4,7-8H2.
What are the key properties of 1-(4-chlorobutyl)indole-3-carbonitrile?
1-(4-chlorobutyl)indole-3-carbonitrile has a molecular weight of 232.71 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobutyl)indole-3-carbonitrile is sourced from PubChem (CID 10331529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).