1-(4-methoxyphenyl)sulfonyl-7-(4-nitrophenyl)-2,3-dihydroindole

C21H18N2O5S — CID 66758075

IUPAC1-(4-methoxyphenyl)sulfonyl-7-(4-nitrophenyl)-2,3-dihydroindole
SMILESCOc1ccc(S(=O)(=O)N2CCc3cccc(-c4ccc([N+](=O)[O-])cc4)c32)cc1
InChIInChI=1S/C21H18N2O5S/c1-28-18-9-11-19(12-10-18)29(26,27)22-14-13-16-3-2-4-20(21(16)22)15-5-7-17(8-6-15)23(24)25/h2-12H,13-14H2,1H3
InChIKeyCKKKZCGSPJKNTL-UHFFFAOYSA-N
MW410.45 g/mol
LogP4.02
Rot. Bonds5

About 1-(4-methoxyphenyl)sulfonyl-7-(4-nitrophenyl)-2,3-dihydroindole

1-(4-methoxyphenyl)sulfonyl-7-(4-nitrophenyl)-2,3-dihydroindole (PubChem CID 66758075) has the molecular formula C21H18N2O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)sulfonyl-7-(4-nitrophenyl)-2,3-dihydroindole.

Molecular Properties

Compound Name1-(4-methoxyphenyl)sulfonyl-7-(4-nitrophenyl)-2,3-dihydroindole
PubChem CID66758075
Molecular FormulaC21H18N2O5S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC Name1-(4-methoxyphenyl)sulfonyl-7-(4-nitrophenyl)-2,3-dihydroindole
SMILESCOc1ccc(S(=O)(=O)N2CCc3cccc(-c4ccc([N+](=O)[O-])cc4)c32)cc1
InChIInChI=1S/C21H18N2O5S/c1-28-18-9-11-19(12-10-18)29(26,27)22-14-13-16-3-2-4-20(21(16)22)15-5-7-17(8-6-15)23(24)25/h2-12H,13-14H2,1H3
InChIKeyCKKKZCGSPJKNTL-UHFFFAOYSA-N
XLogP4.02
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)sulfonyl-7-(4-nitrophenyl)-2,3-dihydroindole?
The IUPAC name of 1-(4-methoxyphenyl)sulfonyl-7-(4-nitrophenyl)-2,3-dihydroindole (CID 66758075) is 1-(4-methoxyphenyl)sulfonyl-7-(4-nitrophenyl)-2,3-dihydroindole.
What is the SMILES notation for 1-(4-methoxyphenyl)sulfonyl-7-(4-nitrophenyl)-2,3-dihydroindole?
The canonical SMILES for 1-(4-methoxyphenyl)sulfonyl-7-(4-nitrophenyl)-2,3-dihydroindole is COc1ccc(S(=O)(=O)N2CCc3cccc(-c4ccc([N+](=O)[O-])cc4)c32)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)sulfonyl-7-(4-nitrophenyl)-2,3-dihydroindole?
The InChIKey is CKKKZCGSPJKNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5S/c1-28-18-9-11-19(12-10-18)29(26,27)22-14-13-16-3-2-4-20(21(16)22)15-5-7-17(8-6-15)23(24)25/h2-12H,13-14H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)sulfonyl-7-(4-nitrophenyl)-2,3-dihydroindole?
1-(4-methoxyphenyl)sulfonyl-7-(4-nitrophenyl)-2,3-dihydroindole has a molecular weight of 410.45 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)sulfonyl-7-(4-nitrophenyl)-2,3-dihydroindole is sourced from PubChem (CID 66758075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).