[1-(4-methylphenyl)sulfonyl-5-nitro-2,3-dihydroindol-2-yl]methanol

C16H16N2O5S — CID 139227850

IUPAC[1-(4-methylphenyl)sulfonyl-5-nitro-2,3-dihydroindol-2-yl]methanol
SMILESCc1ccc(S(=O)(=O)N2c3ccc([N+](=O)[O-])cc3CC2CO)cc1
InChIInChI=1S/C16H16N2O5S/c1-11-2-5-15(6-3-11)24(22,23)17-14(10-19)9-12-8-13(18(20)21)4-7-16(12)17/h2-8,14,19H,9-10H2,1H3
InChIKeySVGXJFJQTCUCNM-UHFFFAOYSA-N
MW348.38 g/mol
LogP2.02
Rot. Bonds4

About [1-(4-methylphenyl)sulfonyl-5-nitro-2,3-dihydroindol-2-yl]methanol

[1-(4-methylphenyl)sulfonyl-5-nitro-2,3-dihydroindol-2-yl]methanol (PubChem CID 139227850) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is [1-(4-methylphenyl)sulfonyl-5-nitro-2,3-dihydroindol-2-yl]methanol.

Molecular Properties

Compound Name[1-(4-methylphenyl)sulfonyl-5-nitro-2,3-dihydroindol-2-yl]methanol
PubChem CID139227850
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Name[1-(4-methylphenyl)sulfonyl-5-nitro-2,3-dihydroindol-2-yl]methanol
SMILESCc1ccc(S(=O)(=O)N2c3ccc([N+](=O)[O-])cc3CC2CO)cc1
InChIInChI=1S/C16H16N2O5S/c1-11-2-5-15(6-3-11)24(22,23)17-14(10-19)9-12-8-13(18(20)21)4-7-16(12)17/h2-8,14,19H,9-10H2,1H3
InChIKeySVGXJFJQTCUCNM-UHFFFAOYSA-N
XLogP2.02
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.02
H-Bond Donors ≤ 51
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-methylphenyl)sulfonyl-5-nitro-2,3-dihydroindol-2-yl]methanol?
The IUPAC name of [1-(4-methylphenyl)sulfonyl-5-nitro-2,3-dihydroindol-2-yl]methanol (CID 139227850) is [1-(4-methylphenyl)sulfonyl-5-nitro-2,3-dihydroindol-2-yl]methanol.
What is the SMILES notation for [1-(4-methylphenyl)sulfonyl-5-nitro-2,3-dihydroindol-2-yl]methanol?
The canonical SMILES for [1-(4-methylphenyl)sulfonyl-5-nitro-2,3-dihydroindol-2-yl]methanol is Cc1ccc(S(=O)(=O)N2c3ccc([N+](=O)[O-])cc3CC2CO)cc1.
What is the InChIKey of [1-(4-methylphenyl)sulfonyl-5-nitro-2,3-dihydroindol-2-yl]methanol?
The InChIKey is SVGXJFJQTCUCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-11-2-5-15(6-3-11)24(22,23)17-14(10-19)9-12-8-13(18(20)21)4-7-16(12)17/h2-8,14,19H,9-10H2,1H3.
What are the key properties of [1-(4-methylphenyl)sulfonyl-5-nitro-2,3-dihydroindol-2-yl]methanol?
[1-(4-methylphenyl)sulfonyl-5-nitro-2,3-dihydroindol-2-yl]methanol has a molecular weight of 348.38 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)sulfonyl-5-nitro-2,3-dihydroindol-2-yl]methanol is sourced from PubChem (CID 139227850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).