5-methoxy-1-(4-methylphenyl)sulfonyl-6-nitro-2,3-dihydroindole

C16H16N2O5S — CID 59442060

IUPAC5-methoxy-1-(4-methylphenyl)sulfonyl-6-nitro-2,3-dihydroindole
SMILESCOc1cc2c(cc1[N+](=O)[O-])N(S(=O)(=O)c1ccc(C)cc1)CC2
InChIInChI=1S/C16H16N2O5S/c1-11-3-5-13(6-4-11)24(21,22)17-8-7-12-9-16(23-2)15(18(19)20)10-14(12)17/h3-6,9-10H,7-8H2,1-2H3
InChIKeyLHSSBMFCDRSCSN-UHFFFAOYSA-N
MW348.38 g/mol
LogP2.66
Rot. Bonds4

About 5-methoxy-1-(4-methylphenyl)sulfonyl-6-nitro-2,3-dihydroindole

5-methoxy-1-(4-methylphenyl)sulfonyl-6-nitro-2,3-dihydroindole (PubChem CID 59442060) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is 5-methoxy-1-(4-methylphenyl)sulfonyl-6-nitro-2,3-dihydroindole.

Molecular Properties

Compound Name5-methoxy-1-(4-methylphenyl)sulfonyl-6-nitro-2,3-dihydroindole
PubChem CID59442060
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Name5-methoxy-1-(4-methylphenyl)sulfonyl-6-nitro-2,3-dihydroindole
SMILESCOc1cc2c(cc1[N+](=O)[O-])N(S(=O)(=O)c1ccc(C)cc1)CC2
InChIInChI=1S/C16H16N2O5S/c1-11-3-5-13(6-4-11)24(21,22)17-8-7-12-9-16(23-2)15(18(19)20)10-14(12)17/h3-6,9-10H,7-8H2,1-2H3
InChIKeyLHSSBMFCDRSCSN-UHFFFAOYSA-N
XLogP2.66
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.66
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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Related Compounds

1-(2-methoxy-5-methylphenyl)sulfonyl-6-nitro-2,3-dihydroindole
CID 110287385
1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-5-ol
CID 10779793
1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carbonitrile
CID 71134780
1-(benzenesulfonyl)-5-methyl-2,3-dihydroindole
CID 110713907
1-(4-methoxy-3-methylphenyl)sulfonyl-2,3-dihydroindole
CID 2226308
1-(2,5-dimethoxyphenyl)sulfonyl-6-nitro-2,3-dihydroindole
CID 3852643
7-methoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-one
CID 10568487
2-[1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]ethanamine
CID 14916960
N-methyl-1-(4-methylphenyl)sulfonyl-N-[(3,4,5-trimethoxyphenyl)methyl]-2,3-dihydroindole-5-carboxamide
CID 100765795
4-methoxy-3-methyl-N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]benzenesulfonamide
CID 43955843
5-fluoro-1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindole
CID 3575663
6-nitro-1-(4-propan-2-yloxyphenyl)sulfonyl-2,3-dihydroindole
CID 110287404

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1-(4-methylphenyl)sulfonyl-6-nitro-2,3-dihydroindole?
The IUPAC name of 5-methoxy-1-(4-methylphenyl)sulfonyl-6-nitro-2,3-dihydroindole (CID 59442060) is 5-methoxy-1-(4-methylphenyl)sulfonyl-6-nitro-2,3-dihydroindole.
What is the SMILES notation for 5-methoxy-1-(4-methylphenyl)sulfonyl-6-nitro-2,3-dihydroindole?
The canonical SMILES for 5-methoxy-1-(4-methylphenyl)sulfonyl-6-nitro-2,3-dihydroindole is COc1cc2c(cc1[N+](=O)[O-])N(S(=O)(=O)c1ccc(C)cc1)CC2.
What is the InChIKey of 5-methoxy-1-(4-methylphenyl)sulfonyl-6-nitro-2,3-dihydroindole?
The InChIKey is LHSSBMFCDRSCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-11-3-5-13(6-4-11)24(21,22)17-8-7-12-9-16(23-2)15(18(19)20)10-14(12)17/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of 5-methoxy-1-(4-methylphenyl)sulfonyl-6-nitro-2,3-dihydroindole?
5-methoxy-1-(4-methylphenyl)sulfonyl-6-nitro-2,3-dihydroindole has a molecular weight of 348.38 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1-(4-methylphenyl)sulfonyl-6-nitro-2,3-dihydroindole is sourced from PubChem (CID 59442060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).