[6-[(5-bromo-1H-indol-3-yl)methyl]-5-methoxy-3-(2-methylpropyl)pyrazin-2-yl] benzoate

C25H24BrN3O3 — CID 57043823

IUPAC[6-[(5-bromo-1H-indol-3-yl)methyl]-5-methoxy-3-(2-methylpropyl)pyrazin-2-yl] benzoate
SMILESCOc1nc(CC(C)C)c(OC(=O)c2ccccc2)nc1Cc1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C25H24BrN3O3/c1-15(2)11-21-24(32-25(30)16-7-5-4-6-8-16)29-22(23(28-21)31-3)12-17-14-27-20-10-9-18(26)13-19(17)20/h4-10,13-15,27H,11-12H2,1-3H3
InChIKeyWMBVMDNZEOFOIU-UHFFFAOYSA-N
MW494.39 g/mol
LogP5.74
Rot. Bonds7

About [6-[(5-bromo-1H-indol-3-yl)methyl]-5-methoxy-3-(2-methylpropyl)pyrazin-2-yl] benzoate

[6-[(5-bromo-1H-indol-3-yl)methyl]-5-methoxy-3-(2-methylpropyl)pyrazin-2-yl] benzoate (PubChem CID 57043823) has the molecular formula C25H24BrN3O3 and a molecular weight of 494.39 g/mol. Its IUPAC name is [6-[(5-bromo-1H-indol-3-yl)methyl]-5-methoxy-3-(2-methylpropyl)pyrazin-2-yl] benzoate.

Molecular Properties

Compound Name[6-[(5-bromo-1H-indol-3-yl)methyl]-5-methoxy-3-(2-methylpropyl)pyrazin-2-yl] benzoate
PubChem CID57043823
Molecular FormulaC25H24BrN3O3
Molecular Weight494.39 g/mol
Exact Mass493.10
IUPAC Name[6-[(5-bromo-1H-indol-3-yl)methyl]-5-methoxy-3-(2-methylpropyl)pyrazin-2-yl] benzoate
SMILESCOc1nc(CC(C)C)c(OC(=O)c2ccccc2)nc1Cc1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C25H24BrN3O3/c1-15(2)11-21-24(32-25(30)16-7-5-4-6-8-16)29-22(23(28-21)31-3)12-17-14-27-20-10-9-18(26)13-19(17)20/h4-10,13-15,27H,11-12H2,1-3H3
InChIKeyWMBVMDNZEOFOIU-UHFFFAOYSA-N
XLogP5.74
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.39
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [6-[(5-bromo-1H-indol-3-yl)methyl]-5-methoxy-3-(2-methylpropyl)pyrazin-2-yl] benzoate with MolForge

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Related Compounds

3-[[3-methoxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl]-5-methyl-1H-indole
CID 57176993
3-(5-bromo-1H-indol-3-yl)-2-methylpropanoic acid
CID 58572126
6-bromo-4-chloro-2-methoxy-3-(2-methylpropyl)quinoline
CID 118022089
3-(5-bromo-1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoic acid
CID 119257952
6-(1H-indole-3-carbonyl)-5-methoxy-3-(2-methylpropyl)-1H-pyrazin-2-one
CID 56992924
(5-bromo-1H-indol-3-yl)-(4-propan-2-ylphenyl)methanone
CID 43340394
3-(5-bromo-1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 119257947
(5-bromo-1H-indol-3-yl)-(3-methoxyphenyl)methanone
CID 43162092
3-amino-4-(5-bromo-1H-indol-3-yl)butan-2-one;ethane
CID 171065115
3-[(5-bromo-1H-indol-3-yl)methyl]-2-methylquinoline
CID 101469679
3-(5-bromo-1H-indol-3-yl)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid
CID 119257938
2-(5-benzoyloxy-1H-indol-3-yl)ethylazanium acetate
CID 29114

Frequently Asked Questions

What is the IUPAC name of [6-[(5-bromo-1H-indol-3-yl)methyl]-5-methoxy-3-(2-methylpropyl)pyrazin-2-yl] benzoate?
The IUPAC name of [6-[(5-bromo-1H-indol-3-yl)methyl]-5-methoxy-3-(2-methylpropyl)pyrazin-2-yl] benzoate (CID 57043823) is [6-[(5-bromo-1H-indol-3-yl)methyl]-5-methoxy-3-(2-methylpropyl)pyrazin-2-yl] benzoate.
What is the SMILES notation for [6-[(5-bromo-1H-indol-3-yl)methyl]-5-methoxy-3-(2-methylpropyl)pyrazin-2-yl] benzoate?
The canonical SMILES for [6-[(5-bromo-1H-indol-3-yl)methyl]-5-methoxy-3-(2-methylpropyl)pyrazin-2-yl] benzoate is COc1nc(CC(C)C)c(OC(=O)c2ccccc2)nc1Cc1c[nH]c2ccc(Br)cc12.
What is the InChIKey of [6-[(5-bromo-1H-indol-3-yl)methyl]-5-methoxy-3-(2-methylpropyl)pyrazin-2-yl] benzoate?
The InChIKey is WMBVMDNZEOFOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN3O3/c1-15(2)11-21-24(32-25(30)16-7-5-4-6-8-16)29-22(23(28-21)31-3)12-17-14-27-20-10-9-18(26)13-19(17)20/h4-10,13-15,27H,11-12H2,1-3H3.
What are the key properties of [6-[(5-bromo-1H-indol-3-yl)methyl]-5-methoxy-3-(2-methylpropyl)pyrazin-2-yl] benzoate?
[6-[(5-bromo-1H-indol-3-yl)methyl]-5-methoxy-3-(2-methylpropyl)pyrazin-2-yl] benzoate has a molecular weight of 494.39 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(5-bromo-1H-indol-3-yl)methyl]-5-methoxy-3-(2-methylpropyl)pyrazin-2-yl] benzoate is sourced from PubChem (CID 57043823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).