3-(2-chlorophenyl)-2-hexyl-1H-indole

C20H22ClN — CID 86023590

IUPAC3-(2-chlorophenyl)-2-hexyl-1H-indole
SMILESCCCCCCc1[nH]c2ccccc2c1-c1ccccc1Cl
InChIInChI=1S/C20H22ClN/c1-2-3-4-5-14-19-20(15-10-6-8-12-17(15)21)16-11-7-9-13-18(16)22-19/h6-13,22H,2-5,14H2,1H3
InChIKeyXTYIVGUMIDRONT-UHFFFAOYSA-N
MW311.86 g/mol
LogP6.61
Rot. Bonds6

About 3-(2-chlorophenyl)-2-hexyl-1H-indole

3-(2-chlorophenyl)-2-hexyl-1H-indole (PubChem CID 86023590) has the molecular formula C20H22ClN and a molecular weight of 311.86 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-2-hexyl-1H-indole.

Molecular Properties

Compound Name3-(2-chlorophenyl)-2-hexyl-1H-indole
PubChem CID86023590
Molecular FormulaC20H22ClN
Molecular Weight311.86 g/mol
Exact Mass311.14
IUPAC Name3-(2-chlorophenyl)-2-hexyl-1H-indole
SMILESCCCCCCc1[nH]c2ccccc2c1-c1ccccc1Cl
InChIInChI=1S/C20H22ClN/c1-2-3-4-5-14-19-20(15-10-6-8-12-17(15)21)16-11-7-9-13-18(16)22-19/h6-13,22H,2-5,14H2,1H3
InChIKeyXTYIVGUMIDRONT-UHFFFAOYSA-N
XLogP6.61
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.86
LogP ≤ 56.61
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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Related Compounds

2-octyl-3-phenyl-1H-quinolin-4-one
CID 135391605
2,3-bis(2-chlorophenyl)-1H-indole
CID 132600701
3-hydroxy-2-octyl-1H-quinolin-4-one
CID 50915414
2-(2-pentyl-1H-indol-3-yl)-1,3-thiazole
CID 12066004
2-bromo-3-(3,5,6-tris-decylpyrazin-2-yl)-1H-indole
CID 150677273
4-(2-chlorophenyl)-5-octyl-1,2-oxazol-3-amine
CID 66206616
1-methyl-3-pentyl-2H-isoindole
CID 91004713
3-hex-1-en-3-yl-2-pentyl-1H-indole
CID 10849606
1-nonyl-9H-carbazole
CID 66872642
2-dodecyl-9H-carbazole
CID 21248548
2-(2-pentyl-1H-indol-3-yl)ethyl acetate
CID 11054855
naphthalen-1-yl-(2-pentyl-1H-indol-3-yl)methanone
CID 121305366

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-2-hexyl-1H-indole?
The IUPAC name of 3-(2-chlorophenyl)-2-hexyl-1H-indole (CID 86023590) is 3-(2-chlorophenyl)-2-hexyl-1H-indole.
What is the SMILES notation for 3-(2-chlorophenyl)-2-hexyl-1H-indole?
The canonical SMILES for 3-(2-chlorophenyl)-2-hexyl-1H-indole is CCCCCCc1[nH]c2ccccc2c1-c1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)-2-hexyl-1H-indole?
The InChIKey is XTYIVGUMIDRONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN/c1-2-3-4-5-14-19-20(15-10-6-8-12-17(15)21)16-11-7-9-13-18(16)22-19/h6-13,22H,2-5,14H2,1H3.
What are the key properties of 3-(2-chlorophenyl)-2-hexyl-1H-indole?
3-(2-chlorophenyl)-2-hexyl-1H-indole has a molecular weight of 311.86 g/mol, XLogP of 6.61, 6 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-2-hexyl-1H-indole is sourced from PubChem (CID 86023590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).