2-bromo-3-(3,5,6-tris-decylpyrazin-2-yl)-1H-indole

C42H68BrN3 — CID 150677273

IUPAC2-bromo-3-(3,5,6-tris-decylpyrazin-2-yl)-1H-indole
SMILESCCCCCCCCCCc1nc(CCCCCCCCCC)c(-c2c(Br)[nH]c3ccccc23)nc1CCCCCCCCCC
InChIInChI=1S/C42H68BrN3/c1-4-7-10-13-16-19-22-25-32-37-38(33-26-23-20-17-14-11-8-5-2)45-41(40-35-30-28-29-31-36(35)46-42(40)43)39(44-37)34-27-24-21-18-15-12-9-6-3/h28-31,46H,4-27,32-34H2,1-3H3
InChIKeyJHDPKXUAROHBAZ-UHFFFAOYSA-N
MW694.93 g/mol
LogP14.44
Rot. Bonds28

About 2-bromo-3-(3,5,6-tris-decylpyrazin-2-yl)-1H-indole

2-bromo-3-(3,5,6-tris-decylpyrazin-2-yl)-1H-indole (PubChem CID 150677273) has the molecular formula C42H68BrN3 and a molecular weight of 694.93 g/mol. Its IUPAC name is 2-bromo-3-(3,5,6-tris-decylpyrazin-2-yl)-1H-indole.

Molecular Properties

Compound Name2-bromo-3-(3,5,6-tris-decylpyrazin-2-yl)-1H-indole
PubChem CID150677273
Molecular FormulaC42H68BrN3
Molecular Weight694.93 g/mol
Exact Mass693.46
IUPAC Name2-bromo-3-(3,5,6-tris-decylpyrazin-2-yl)-1H-indole
SMILESCCCCCCCCCCc1nc(CCCCCCCCCC)c(-c2c(Br)[nH]c3ccccc23)nc1CCCCCCCCCC
InChIInChI=1S/C42H68BrN3/c1-4-7-10-13-16-19-22-25-32-37-38(33-26-23-20-17-14-11-8-5-2)45-41(40-35-30-28-29-31-36(35)46-42(40)43)39(44-37)34-27-24-21-18-15-12-9-6-3/h28-31,46H,4-27,32-34H2,1-3H3
InChIKeyJHDPKXUAROHBAZ-UHFFFAOYSA-N
XLogP14.44
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.93
LogP ≤ 514.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-bromo-3-(3,5,6-tris-decylpyrazin-2-yl)-1H-indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-chlorophenyl)-2-hexyl-1H-indole
CID 86023590
1-nonyl-9H-carbazole
CID 66872642
2-(2-pentyl-1H-indol-3-yl)-1,3-thiazole
CID 12066004
12-bromo-6-pentyl-5,11-dihydroindolo[3,2-b]carbazole
CID 23583607
1-dodecylisoquinoline;hydroiodide
CID 173144441
2-dodecyl-9H-carbazole
CID 21248548
2-octyl-3-phenyl-1H-quinolin-4-one
CID 135391605
9-bromo-10-hexylanthracene
CID 141284839
1-tetradecylnaphthalene
CID 14402128
4-methyl-3-pentyl-1H-quinolin-2-one
CID 46708124
2-tert-butyl-3-pentyl-1H-indole
CID 121472314
3-heptyl-4-methyl-1H-quinolin-2-one
CID 70126082

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(3,5,6-tris-decylpyrazin-2-yl)-1H-indole?
The IUPAC name of 2-bromo-3-(3,5,6-tris-decylpyrazin-2-yl)-1H-indole (CID 150677273) is 2-bromo-3-(3,5,6-tris-decylpyrazin-2-yl)-1H-indole.
What is the SMILES notation for 2-bromo-3-(3,5,6-tris-decylpyrazin-2-yl)-1H-indole?
The canonical SMILES for 2-bromo-3-(3,5,6-tris-decylpyrazin-2-yl)-1H-indole is CCCCCCCCCCc1nc(CCCCCCCCCC)c(-c2c(Br)[nH]c3ccccc23)nc1CCCCCCCCCC.
What is the InChIKey of 2-bromo-3-(3,5,6-tris-decylpyrazin-2-yl)-1H-indole?
The InChIKey is JHDPKXUAROHBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H68BrN3/c1-4-7-10-13-16-19-22-25-32-37-38(33-26-23-20-17-14-11-8-5-2)45-41(40-35-30-28-29-31-36(35)46-42(40)43)39(44-37)34-27-24-21-18-15-12-9-6-3/h28-31,46H,4-27,32-34H2,1-3H3.
What are the key properties of 2-bromo-3-(3,5,6-tris-decylpyrazin-2-yl)-1H-indole?
2-bromo-3-(3,5,6-tris-decylpyrazin-2-yl)-1H-indole has a molecular weight of 694.93 g/mol, XLogP of 14.44, 28 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(3,5,6-tris-decylpyrazin-2-yl)-1H-indole is sourced from PubChem (CID 150677273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).