1-[(4-methoxyphenyl)methyl]-7-[(4-methoxyphenyl)methylsulfonylmethyl]-6-nitroindole

C25H24N2O6S — CID 134907574

IUPAC1-[(4-methoxyphenyl)methyl]-7-[(4-methoxyphenyl)methylsulfonylmethyl]-6-nitroindole
SMILESCOc1ccc(Cn2ccc3ccc([N+](=O)[O-])c(CS(=O)(=O)Cc4ccc(OC)cc4)c32)cc1
InChIInChI=1S/C25H24N2O6S/c1-32-21-8-3-18(4-9-21)15-26-14-13-20-7-12-24(27(28)29)23(25(20)26)17-34(30,31)16-19-5-10-22(33-2)11-6-19/h3-14H,15-17H2,1-2H3
InChIKeyLWRNUIBLJIZJJD-UHFFFAOYSA-N
MW480.54 g/mol
LogP4.73
Rot. Bonds9

About 1-[(4-methoxyphenyl)methyl]-7-[(4-methoxyphenyl)methylsulfonylmethyl]-6-nitroindole

1-[(4-methoxyphenyl)methyl]-7-[(4-methoxyphenyl)methylsulfonylmethyl]-6-nitroindole (PubChem CID 134907574) has the molecular formula C25H24N2O6S and a molecular weight of 480.54 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-7-[(4-methoxyphenyl)methylsulfonylmethyl]-6-nitroindole.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-7-[(4-methoxyphenyl)methylsulfonylmethyl]-6-nitroindole
PubChem CID134907574
Molecular FormulaC25H24N2O6S
Molecular Weight480.54 g/mol
Exact Mass480.14
IUPAC Name1-[(4-methoxyphenyl)methyl]-7-[(4-methoxyphenyl)methylsulfonylmethyl]-6-nitroindole
SMILESCOc1ccc(Cn2ccc3ccc([N+](=O)[O-])c(CS(=O)(=O)Cc4ccc(OC)cc4)c32)cc1
InChIInChI=1S/C25H24N2O6S/c1-32-21-8-3-18(4-9-21)15-26-14-13-20-7-12-24(27(28)29)23(25(20)26)17-34(30,31)16-19-5-10-22(33-2)11-6-19/h3-14H,15-17H2,1-2H3
InChIKeyLWRNUIBLJIZJJD-UHFFFAOYSA-N
XLogP4.73
TPSA100.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-7-[(4-methoxyphenyl)methylsulfonylmethyl]-6-nitroindole?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-7-[(4-methoxyphenyl)methylsulfonylmethyl]-6-nitroindole (CID 134907574) is 1-[(4-methoxyphenyl)methyl]-7-[(4-methoxyphenyl)methylsulfonylmethyl]-6-nitroindole.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-7-[(4-methoxyphenyl)methylsulfonylmethyl]-6-nitroindole?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-7-[(4-methoxyphenyl)methylsulfonylmethyl]-6-nitroindole is COc1ccc(Cn2ccc3ccc([N+](=O)[O-])c(CS(=O)(=O)Cc4ccc(OC)cc4)c32)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-7-[(4-methoxyphenyl)methylsulfonylmethyl]-6-nitroindole?
The InChIKey is LWRNUIBLJIZJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O6S/c1-32-21-8-3-18(4-9-21)15-26-14-13-20-7-12-24(27(28)29)23(25(20)26)17-34(30,31)16-19-5-10-22(33-2)11-6-19/h3-14H,15-17H2,1-2H3.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-7-[(4-methoxyphenyl)methylsulfonylmethyl]-6-nitroindole?
1-[(4-methoxyphenyl)methyl]-7-[(4-methoxyphenyl)methylsulfonylmethyl]-6-nitroindole has a molecular weight of 480.54 g/mol, XLogP of 4.73, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-7-[(4-methoxyphenyl)methylsulfonylmethyl]-6-nitroindole is sourced from PubChem (CID 134907574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).