1-[(4-fluorophenyl)methylsulfonyl]-6-nitro-2,3-dihydroindole

C15H13FN2O4S — CID 32681222

IUPAC1-[(4-fluorophenyl)methylsulfonyl]-6-nitro-2,3-dihydroindole
SMILESO=[N+]([O-])c1ccc2c(c1)N(S(=O)(=O)Cc1ccc(F)cc1)CC2
InChIInChI=1S/C15H13FN2O4S/c16-13-4-1-11(2-5-13)10-23(21,22)17-8-7-12-3-6-14(18(19)20)9-15(12)17/h1-6,9H,7-8,10H2
InChIKeyQYVYTYBBFNCBAP-UHFFFAOYSA-N
MW336.34 g/mol
LogP2.63
Rot. Bonds4

About 1-[(4-fluorophenyl)methylsulfonyl]-6-nitro-2,3-dihydroindole

1-[(4-fluorophenyl)methylsulfonyl]-6-nitro-2,3-dihydroindole (PubChem CID 32681222) has the molecular formula C15H13FN2O4S and a molecular weight of 336.34 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methylsulfonyl]-6-nitro-2,3-dihydroindole.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methylsulfonyl]-6-nitro-2,3-dihydroindole
PubChem CID32681222
Molecular FormulaC15H13FN2O4S
Molecular Weight336.34 g/mol
Exact Mass336.06
IUPAC Name1-[(4-fluorophenyl)methylsulfonyl]-6-nitro-2,3-dihydroindole
SMILESO=[N+]([O-])c1ccc2c(c1)N(S(=O)(=O)Cc1ccc(F)cc1)CC2
InChIInChI=1S/C15H13FN2O4S/c16-13-4-1-11(2-5-13)10-23(21,22)17-8-7-12-3-6-14(18(19)20)9-15(12)17/h1-6,9H,7-8,10H2
InChIKeyQYVYTYBBFNCBAP-UHFFFAOYSA-N
XLogP2.63
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-fluorophenyl)methylsulfonyl]-6-nitro-2,3-dihydroindole?
The IUPAC name of 1-[(4-fluorophenyl)methylsulfonyl]-6-nitro-2,3-dihydroindole (CID 32681222) is 1-[(4-fluorophenyl)methylsulfonyl]-6-nitro-2,3-dihydroindole.
What is the SMILES notation for 1-[(4-fluorophenyl)methylsulfonyl]-6-nitro-2,3-dihydroindole?
The canonical SMILES for 1-[(4-fluorophenyl)methylsulfonyl]-6-nitro-2,3-dihydroindole is O=[N+]([O-])c1ccc2c(c1)N(S(=O)(=O)Cc1ccc(F)cc1)CC2.
What is the InChIKey of 1-[(4-fluorophenyl)methylsulfonyl]-6-nitro-2,3-dihydroindole?
The InChIKey is QYVYTYBBFNCBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O4S/c16-13-4-1-11(2-5-13)10-23(21,22)17-8-7-12-3-6-14(18(19)20)9-15(12)17/h1-6,9H,7-8,10H2.
What are the key properties of 1-[(4-fluorophenyl)methylsulfonyl]-6-nitro-2,3-dihydroindole?
1-[(4-fluorophenyl)methylsulfonyl]-6-nitro-2,3-dihydroindole has a molecular weight of 336.34 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methylsulfonyl]-6-nitro-2,3-dihydroindole is sourced from PubChem (CID 32681222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).