2-(4-ethoxyphenyl)-4-hexoxy-1H-indole

C22H27NO2 — CID 154367795

IUPAC2-(4-ethoxyphenyl)-4-hexoxy-1H-indole
SMILESCCCCCCOc1cccc2[nH]c(-c3ccc(OCC)cc3)cc12
InChIInChI=1S/C22H27NO2/c1-3-5-6-7-15-25-22-10-8-9-20-19(22)16-21(23-20)17-11-13-18(14-12-17)24-4-2/h8-14,16,23H,3-7,15H2,1-2H3
InChIKeyZPPZLEWHCYCHPM-UHFFFAOYSA-N
MW337.46 g/mol
LogP6.19
Rot. Bonds9

About 2-(4-ethoxyphenyl)-4-hexoxy-1H-indole

2-(4-ethoxyphenyl)-4-hexoxy-1H-indole (PubChem CID 154367795) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-4-hexoxy-1H-indole.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-4-hexoxy-1H-indole
PubChem CID154367795
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name2-(4-ethoxyphenyl)-4-hexoxy-1H-indole
SMILESCCCCCCOc1cccc2[nH]c(-c3ccc(OCC)cc3)cc12
InChIInChI=1S/C22H27NO2/c1-3-5-6-7-15-25-22-10-8-9-20-19(22)16-21(23-20)17-11-13-18(14-12-17)24-4-2/h8-14,16,23H,3-7,15H2,1-2H3
InChIKeyZPPZLEWHCYCHPM-UHFFFAOYSA-N
XLogP6.19
TPSA34.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.46
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1,2,3-trihexadecoxybenzene
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1-(4-hexoxyphenyl)-9H-carbazole
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4-butoxy-5-methoxy-2-phenyl-1H-indole
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2-[4-[4-[3,5-bis[4-[4-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxybutoxy]phenyl]phenyl]phenoxy]butoxy]-3,6,7,10,11-pentahexoxytriphenylene
CID 122385356
1-nonoxyanthracene
CID 86193569
1-heptoxy-4-(4-heptoxyphenyl)benzene
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1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1,6-dipentoxynaphthalene
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ethane;4-ethoxy-2-methyl-1H-indole
CID 171088293

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-4-hexoxy-1H-indole?
The IUPAC name of 2-(4-ethoxyphenyl)-4-hexoxy-1H-indole (CID 154367795) is 2-(4-ethoxyphenyl)-4-hexoxy-1H-indole.
What is the SMILES notation for 2-(4-ethoxyphenyl)-4-hexoxy-1H-indole?
The canonical SMILES for 2-(4-ethoxyphenyl)-4-hexoxy-1H-indole is CCCCCCOc1cccc2[nH]c(-c3ccc(OCC)cc3)cc12.
What is the InChIKey of 2-(4-ethoxyphenyl)-4-hexoxy-1H-indole?
The InChIKey is ZPPZLEWHCYCHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2/c1-3-5-6-7-15-25-22-10-8-9-20-19(22)16-21(23-20)17-11-13-18(14-12-17)24-4-2/h8-14,16,23H,3-7,15H2,1-2H3.
What are the key properties of 2-(4-ethoxyphenyl)-4-hexoxy-1H-indole?
2-(4-ethoxyphenyl)-4-hexoxy-1H-indole has a molecular weight of 337.46 g/mol, XLogP of 6.19, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-4-hexoxy-1H-indole is sourced from PubChem (CID 154367795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).