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

C27H31N3O3 — CID 57161878

IUPAC5-methoxy-3-[[3-methoxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl]-2-methyl-1H-indole
SMILESCOc1ccc2[nH]c(C)c(Cc3nc(OCc4ccccc4)c(CC(C)C)nc3OC)c2c1
InChIInChI=1S/C27H31N3O3/c1-17(2)13-24-27(33-16-19-9-7-6-8-10-19)30-25(26(29-24)32-5)15-21-18(3)28-23-12-11-20(31-4)14-22(21)23/h6-12,14,17,28H,13,15-16H2,1-5H3
InChIKeyIBZJEFHULWGJDJ-UHFFFAOYSA-N
MW445.56 g/mol
LogP5.65
Rot. Bonds9

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

5-methoxy-3-[[3-methoxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl]-2-methyl-1H-indole (PubChem CID 57161878) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 5-methoxy-3-[[3-methoxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl]-2-methyl-1H-indole.

Molecular Properties

Compound Name5-methoxy-3-[[3-methoxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl]-2-methyl-1H-indole
PubChem CID57161878
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name5-methoxy-3-[[3-methoxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl]-2-methyl-1H-indole
SMILESCOc1ccc2[nH]c(C)c(Cc3nc(OCc4ccccc4)c(CC(C)C)nc3OC)c2c1
InChIInChI=1S/C27H31N3O3/c1-17(2)13-24-27(33-16-19-9-7-6-8-10-19)30-25(26(29-24)32-5)15-21-18(3)28-23-12-11-20(31-4)14-22(21)23/h6-12,14,17,28H,13,15-16H2,1-5H3
InChIKeyIBZJEFHULWGJDJ-UHFFFAOYSA-N
XLogP5.65
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-[[3-methoxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl]-2-methyl-1H-indole?
The IUPAC name of 5-methoxy-3-[[3-methoxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl]-2-methyl-1H-indole (CID 57161878) is 5-methoxy-3-[[3-methoxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl]-2-methyl-1H-indole.
What is the SMILES notation for 5-methoxy-3-[[3-methoxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl]-2-methyl-1H-indole?
The canonical SMILES for 5-methoxy-3-[[3-methoxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl]-2-methyl-1H-indole is COc1ccc2[nH]c(C)c(Cc3nc(OCc4ccccc4)c(CC(C)C)nc3OC)c2c1.
What is the InChIKey of 5-methoxy-3-[[3-methoxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl]-2-methyl-1H-indole?
The InChIKey is IBZJEFHULWGJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-17(2)13-24-27(33-16-19-9-7-6-8-10-19)30-25(26(29-24)32-5)15-21-18(3)28-23-12-11-20(31-4)14-22(21)23/h6-12,14,17,28H,13,15-16H2,1-5H3.
What are the key properties of 5-methoxy-3-[[3-methoxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl]-2-methyl-1H-indole?
5-methoxy-3-[[3-methoxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl]-2-methyl-1H-indole has a molecular weight of 445.56 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-[[3-methoxy-5-(2-methylpropyl)-6-phenylmethoxypyrazin-2-yl]methyl]-2-methyl-1H-indole is sourced from PubChem (CID 57161878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).