3-[[3-methoxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl]-2-(2-methylpropyl)-1H-indole

C29H35N3O2 — CID 57256783

IUPAC3-[[3-methoxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl]-2-(2-methylpropyl)-1H-indole
SMILESCOc1nc(CC(C)C)c(OCc2ccccc2)nc1Cc1c(CC(C)C)[nH]c2ccccc12
InChIInChI=1S/C29H35N3O2/c1-19(2)15-25-23(22-13-9-10-14-24(22)30-25)17-27-28(33-5)31-26(16-20(3)4)29(32-27)34-18-21-11-7-6-8-12-21/h6-14,19-20,30H,15-18H2,1-5H3
InChIKeyLOPCFKRAWATVRM-UHFFFAOYSA-N
MW457.62 g/mol
LogP6.53
Rot. Bonds10

About 3-[[3-methoxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl]-2-(2-methylpropyl)-1H-indole

3-[[3-methoxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl]-2-(2-methylpropyl)-1H-indole (PubChem CID 57256783) has the molecular formula C29H35N3O2 and a molecular weight of 457.62 g/mol. Its IUPAC name is 3-[[3-methoxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl]-2-(2-methylpropyl)-1H-indole.

Molecular Properties

Compound Name3-[[3-methoxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl]-2-(2-methylpropyl)-1H-indole
PubChem CID57256783
Molecular FormulaC29H35N3O2
Molecular Weight457.62 g/mol
Exact Mass457.27
IUPAC Name3-[[3-methoxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl]-2-(2-methylpropyl)-1H-indole
SMILESCOc1nc(CC(C)C)c(OCc2ccccc2)nc1Cc1c(CC(C)C)[nH]c2ccccc12
InChIInChI=1S/C29H35N3O2/c1-19(2)15-25-23(22-13-9-10-14-24(22)30-25)17-27-28(33-5)31-26(16-20(3)4)29(32-27)34-18-21-11-7-6-8-12-21/h6-14,19-20,30H,15-18H2,1-5H3
InChIKeyLOPCFKRAWATVRM-UHFFFAOYSA-N
XLogP6.53
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.62
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

5-methoxy-3-[[3-methoxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl]-2-methyl-1H-indole
CID 57161878
3-[[3-methoxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl]-5-methyl-1H-indole
CID 57176993
benzyl 3-[[3-methoxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl]indole-1-carboxylate
CID 10392372
[5-(2-methylpropyl)-6-phenylmethoxy-3-propan-2-ylpyrazin-2-yl]methanol
CID 150196401
[5-(2-methylpropyl)-6-phenylmethoxy-3-propan-2-yloxypyrazin-2-yl]methanol
CID 57145342
[3-bromo-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl methanesulfonate
CID 57235929
N-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]-3-methoxy-5-(2-methylpropyl)-6-oxo-1H-pyrazine-2-carboxamide
CID 57192544
2-chloro-3-methyl-6-(2-methylpropyl)-5-phenylmethoxypyrazine;prop-1-en-1-ol
CID 174289987
2-benzyl-3-ethyl-1H-indole
CID 13115106
3-phenylmethoxy-1H-indol-2-amine
CID 152577928
[6-[(5-bromo-1H-indol-3-yl)methyl]-5-methoxy-3-(2-methylpropyl)pyrazin-2-yl] benzoate
CID 57043823
ethyl 2-amino-3-(2-benzyl-1H-indol-3-yl)propanoate
CID 134906934

Frequently Asked Questions

What is the IUPAC name of 3-[[3-methoxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl]-2-(2-methylpropyl)-1H-indole?
The IUPAC name of 3-[[3-methoxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl]-2-(2-methylpropyl)-1H-indole (CID 57256783) is 3-[[3-methoxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl]-2-(2-methylpropyl)-1H-indole.
What is the SMILES notation for 3-[[3-methoxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl]-2-(2-methylpropyl)-1H-indole?
The canonical SMILES for 3-[[3-methoxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl]-2-(2-methylpropyl)-1H-indole is COc1nc(CC(C)C)c(OCc2ccccc2)nc1Cc1c(CC(C)C)[nH]c2ccccc12.
What is the InChIKey of 3-[[3-methoxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl]-2-(2-methylpropyl)-1H-indole?
The InChIKey is LOPCFKRAWATVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O2/c1-19(2)15-25-23(22-13-9-10-14-24(22)30-25)17-27-28(33-5)31-26(16-20(3)4)29(32-27)34-18-21-11-7-6-8-12-21/h6-14,19-20,30H,15-18H2,1-5H3.
What are the key properties of 3-[[3-methoxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl]-2-(2-methylpropyl)-1H-indole?
3-[[3-methoxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl]-2-(2-methylpropyl)-1H-indole has a molecular weight of 457.62 g/mol, XLogP of 6.53, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-methoxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl]-2-(2-methylpropyl)-1H-indole is sourced from PubChem (CID 57256783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).