2-chloro-6-octyl-6H-indole

C16H22ClN — CID 174981016

IUPAC2-chloro-6-octyl-6H-indole
SMILESCCCCCCCCC1C=CC2=CC(Cl)=NC2=C1
InChIInChI=1S/C16H22ClN/c1-2-3-4-5-6-7-8-13-9-10-14-12-16(17)18-15(14)11-13/h9-13H,2-8H2,1H3
InChIKeyBDIVITCVTCYEFC-UHFFFAOYSA-N
MW263.81 g/mol
LogP5.38
Rot. Bonds7

About 2-chloro-6-octyl-6H-indole

2-chloro-6-octyl-6H-indole (PubChem CID 174981016) has the molecular formula C16H22ClN and a molecular weight of 263.81 g/mol. Its IUPAC name is 2-chloro-6-octyl-6H-indole.

Molecular Properties

Compound Name2-chloro-6-octyl-6H-indole
PubChem CID174981016
Molecular FormulaC16H22ClN
Molecular Weight263.81 g/mol
Exact Mass263.14
IUPAC Name2-chloro-6-octyl-6H-indole
SMILESCCCCCCCCC1C=CC2=CC(Cl)=NC2=C1
InChIInChI=1S/C16H22ClN/c1-2-3-4-5-6-7-8-13-9-10-14-12-16(17)18-15(14)11-13/h9-13H,2-8H2,1H3
InChIKeyBDIVITCVTCYEFC-UHFFFAOYSA-N
XLogP5.38
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500263.81
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-octyl-6H-indole?
The IUPAC name of 2-chloro-6-octyl-6H-indole (CID 174981016) is 2-chloro-6-octyl-6H-indole.
What is the SMILES notation for 2-chloro-6-octyl-6H-indole?
The canonical SMILES for 2-chloro-6-octyl-6H-indole is CCCCCCCCC1C=CC2=CC(Cl)=NC2=C1.
What is the InChIKey of 2-chloro-6-octyl-6H-indole?
The InChIKey is BDIVITCVTCYEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN/c1-2-3-4-5-6-7-8-13-9-10-14-12-16(17)18-15(14)11-13/h9-13H,2-8H2,1H3.
What are the key properties of 2-chloro-6-octyl-6H-indole?
2-chloro-6-octyl-6H-indole has a molecular weight of 263.81 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-octyl-6H-indole is sourced from PubChem (CID 174981016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).