2-bromo-4-(4-octoxyphenyl)thieno[3,2-b]indole

C24H26BrNOS — CID 152731761

IUPAC2-bromo-4-(4-octoxyphenyl)thieno[3,2-b]indole
SMILESCCCCCCCCOc1ccc(-n2c3ccccc3c3sc(Br)cc32)cc1
InChIInChI=1S/C24H26BrNOS/c1-2-3-4-5-6-9-16-27-19-14-12-18(13-15-19)26-21-11-8-7-10-20(21)24-22(26)17-23(25)28-24/h7-8,10-15,17H,2-6,9,16H2,1H3
InChIKeyZXTRZDAIATUYIN-UHFFFAOYSA-N
MW456.45 g/mol
LogP8.35
Rot. Bonds9

About 2-bromo-4-(4-octoxyphenyl)thieno[3,2-b]indole

2-bromo-4-(4-octoxyphenyl)thieno[3,2-b]indole (PubChem CID 152731761) has the molecular formula C24H26BrNOS and a molecular weight of 456.45 g/mol. Its IUPAC name is 2-bromo-4-(4-octoxyphenyl)thieno[3,2-b]indole.

Molecular Properties

Compound Name2-bromo-4-(4-octoxyphenyl)thieno[3,2-b]indole
PubChem CID152731761
Molecular FormulaC24H26BrNOS
Molecular Weight456.45 g/mol
Exact Mass455.09
IUPAC Name2-bromo-4-(4-octoxyphenyl)thieno[3,2-b]indole
SMILESCCCCCCCCOc1ccc(-n2c3ccccc3c3sc(Br)cc32)cc1
InChIInChI=1S/C24H26BrNOS/c1-2-3-4-5-6-9-16-27-19-14-12-18(13-15-19)26-21-11-8-7-10-20(21)24-22(26)17-23(25)28-24/h7-8,10-15,17H,2-6,9,16H2,1H3
InChIKeyZXTRZDAIATUYIN-UHFFFAOYSA-N
XLogP8.35
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.45
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-bromo-4-(4-octoxyphenyl)thieno[3,2-b]indole?
The IUPAC name of 2-bromo-4-(4-octoxyphenyl)thieno[3,2-b]indole (CID 152731761) is 2-bromo-4-(4-octoxyphenyl)thieno[3,2-b]indole.
What is the SMILES notation for 2-bromo-4-(4-octoxyphenyl)thieno[3,2-b]indole?
The canonical SMILES for 2-bromo-4-(4-octoxyphenyl)thieno[3,2-b]indole is CCCCCCCCOc1ccc(-n2c3ccccc3c3sc(Br)cc32)cc1.
What is the InChIKey of 2-bromo-4-(4-octoxyphenyl)thieno[3,2-b]indole?
The InChIKey is ZXTRZDAIATUYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrNOS/c1-2-3-4-5-6-9-16-27-19-14-12-18(13-15-19)26-21-11-8-7-10-20(21)24-22(26)17-23(25)28-24/h7-8,10-15,17H,2-6,9,16H2,1H3.
What are the key properties of 2-bromo-4-(4-octoxyphenyl)thieno[3,2-b]indole?
2-bromo-4-(4-octoxyphenyl)thieno[3,2-b]indole has a molecular weight of 456.45 g/mol, XLogP of 8.35, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(4-octoxyphenyl)thieno[3,2-b]indole is sourced from PubChem (CID 152731761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).