1-Octyl-1H-indole

Substructure search Find similar structures

Basic information

CAS: 42951-63-3
Standard SMILES: CCCCCCCCn1ccc2ccccc21
InChIKey: VOWUHKQBOIRNJT-UHFFFAOYSA-N
Molecular formula: C16H23N
Average molar mass: 229.36 g/mol
Monoisotopic mass: 229.18304974

Names & identifiers

Preferred name: 1-Octyl-1H-indole
IUPAC: 1-octylindole

Names & synonyms

1-Octyl-1H-indole42951-63-3DTXSID70510883RefChem:232570DTXCID804616901-octylindole1-(n-octyl)indoleSCHEMBL4976386SCHEMBL11719132SCHEMBL11719143SCHEMBL29767815VOWUHKQBOIRNJT-UHFFFAOYSA-N

Show more names

AKOS01312339010.14272/VOWUHKQBOIRNJT-UHFFFAOYSA-N10.14272/VOWUHKQBOIRNJT-UHFFFAOYSA-N.2doi:10.14272/VOWUHKQBOIRNJT-UHFFFAOYSA-N.1doi:10.14272/VOWUHKQBOIRNJT-UHFFFAOYSA-N.2

Database identifiers

CAS: 42951-63-3
PubChem CID: 12827273
DTXSID: DTXSID70510883
Nikkaji: J3.387.709I

Properties

Computed structural properties

XLogP: 6.1
Topological polar surface area: 4.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 7
Heavy atoms: 17
Formal charge: 0
Complexity: 202

Related reactions

5 records

New reaction record

HRID 110622As productTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 353471As productuspto-grants-2004_06

HRID 1611403As productuspto-grants-2006_01

HRID 1636192As productuspto-grants-2000_03

HRID 1636193As productuspto-grants-2000_03

Compound notes

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