2-octyl-5-phenyl-1H-indole

C22H27N — CID 134909135

IUPAC2-octyl-5-phenyl-1H-indole
SMILESCCCCCCCCc1cc2cc(-c3ccccc3)ccc2[nH]1
InChIInChI=1S/C22H27N/c1-2-3-4-5-6-10-13-21-17-20-16-19(14-15-22(20)23-21)18-11-8-7-9-12-18/h7-9,11-12,14-17,23H,2-6,10,13H2,1H3
InChIKeyUPJUFIKOPDETGM-UHFFFAOYSA-N
MW305.47 g/mol
LogP6.74
Rot. Bonds8

About 2-octyl-5-phenyl-1H-indole

2-octyl-5-phenyl-1H-indole (PubChem CID 134909135) has the molecular formula C22H27N and a molecular weight of 305.47 g/mol. Its IUPAC name is 2-octyl-5-phenyl-1H-indole.

Molecular Properties

Compound Name2-octyl-5-phenyl-1H-indole
PubChem CID134909135
Molecular FormulaC22H27N
Molecular Weight305.47 g/mol
Exact Mass305.21
IUPAC Name2-octyl-5-phenyl-1H-indole
SMILESCCCCCCCCc1cc2cc(-c3ccccc3)ccc2[nH]1
InChIInChI=1S/C22H27N/c1-2-3-4-5-6-10-13-21-17-20-16-19(14-15-22(20)23-21)18-11-8-7-9-12-18/h7-9,11-12,14-17,23H,2-6,10,13H2,1H3
InChIKeyUPJUFIKOPDETGM-UHFFFAOYSA-N
XLogP6.74
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.47
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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-octyl-5-phenyl-1H-indole?
The IUPAC name of 2-octyl-5-phenyl-1H-indole (CID 134909135) is 2-octyl-5-phenyl-1H-indole.
What is the SMILES notation for 2-octyl-5-phenyl-1H-indole?
The canonical SMILES for 2-octyl-5-phenyl-1H-indole is CCCCCCCCc1cc2cc(-c3ccccc3)ccc2[nH]1.
What is the InChIKey of 2-octyl-5-phenyl-1H-indole?
The InChIKey is UPJUFIKOPDETGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N/c1-2-3-4-5-6-10-13-21-17-20-16-19(14-15-22(20)23-21)18-11-8-7-9-12-18/h7-9,11-12,14-17,23H,2-6,10,13H2,1H3.
What are the key properties of 2-octyl-5-phenyl-1H-indole?
2-octyl-5-phenyl-1H-indole has a molecular weight of 305.47 g/mol, XLogP of 6.74, 8 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyl-5-phenyl-1H-indole is sourced from PubChem (CID 134909135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).