[3-(4-chlorobutyl)-1H-indol-5-yl] cyanate

C13H13ClN2O — CID 174658653

IUPAC[3-(4-chlorobutyl)-1H-indol-5-yl] cyanate
SMILESN#COc1ccc2[nH]cc(CCCCCl)c2c1
InChIInChI=1S/C13H13ClN2O/c14-6-2-1-3-10-8-16-13-5-4-11(17-9-15)7-12(10)13/h4-5,7-8,16H,1-3,6H2
InChIKeyXDTLLBYUZJMBPX-UHFFFAOYSA-N
MW248.71 g/mol
LogP3.59
Rot. Bonds5

About [3-(4-chlorobutyl)-1H-indol-5-yl] cyanate

[3-(4-chlorobutyl)-1H-indol-5-yl] cyanate (PubChem CID 174658653) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is [3-(4-chlorobutyl)-1H-indol-5-yl] cyanate.

Molecular Properties

Compound Name[3-(4-chlorobutyl)-1H-indol-5-yl] cyanate
PubChem CID174658653
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC Name[3-(4-chlorobutyl)-1H-indol-5-yl] cyanate
SMILESN#COc1ccc2[nH]cc(CCCCCl)c2c1
InChIInChI=1S/C13H13ClN2O/c14-6-2-1-3-10-8-16-13-5-4-11(17-9-15)7-12(10)13/h4-5,7-8,16H,1-3,6H2
InChIKeyXDTLLBYUZJMBPX-UHFFFAOYSA-N
XLogP3.59
TPSA48.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorobutyl)-1H-indole-5-carbaldehyde
CID 125481963
3-(4-chlorobutyl)-5,6-difluoro-1H-indole
CID 19438843
3-(3-chloropropyl)-1H-indole-6-carbonitrile
CID 57120485
5-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]pentan-1-amine
CID 15341730
3-(3-isothiocyanatopropyl)-5-methoxy-1H-indole
CID 24741331
ethane;methane;3-pentyl-1H-indole-5-carbonitrile
CID 142891343
2-(5-octoxy-1H-indol-3-yl)ethanamine
CID 10613373
3-(5-oxopentyl)-1H-indole-5-carbonitrile
CID 90054583
2-(5-pentoxy-1H-indol-3-yl)ethanamine
CID 10848041
2-[5-(2-fluoroethoxy)-1H-indol-3-yl]ethanamine
CID 71510843
amino 4-[5-[(4-cyanophenyl)methoxy]-1H-indol-3-yl]butanoate
CID 175284289
N-methyl-3-(5-phenylmethoxy-1H-indol-3-yl)propan-1-amine
CID 83968706

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorobutyl)-1H-indol-5-yl] cyanate?
The IUPAC name of [3-(4-chlorobutyl)-1H-indol-5-yl] cyanate (CID 174658653) is [3-(4-chlorobutyl)-1H-indol-5-yl] cyanate.
What is the SMILES notation for [3-(4-chlorobutyl)-1H-indol-5-yl] cyanate?
The canonical SMILES for [3-(4-chlorobutyl)-1H-indol-5-yl] cyanate is N#COc1ccc2[nH]cc(CCCCCl)c2c1.
What is the InChIKey of [3-(4-chlorobutyl)-1H-indol-5-yl] cyanate?
The InChIKey is XDTLLBYUZJMBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c14-6-2-1-3-10-8-16-13-5-4-11(17-9-15)7-12(10)13/h4-5,7-8,16H,1-3,6H2.
What are the key properties of [3-(4-chlorobutyl)-1H-indol-5-yl] cyanate?
[3-(4-chlorobutyl)-1H-indol-5-yl] cyanate has a molecular weight of 248.71 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorobutyl)-1H-indol-5-yl] cyanate is sourced from PubChem (CID 174658653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).