6-fluoro-3-[1-(2-fluorophenyl)-2-nitroethyl]-2-phenyl-1H-indole

C22H16F2N2O2 — CID 155537440

IUPAC6-fluoro-3-[1-(2-fluorophenyl)-2-nitroethyl]-2-phenyl-1H-indole
SMILESO=[N+]([O-])CC(c1ccccc1F)c1c(-c2ccccc2)[nH]c2cc(F)ccc12
InChIInChI=1S/C22H16F2N2O2/c23-15-10-11-17-20(12-15)25-22(14-6-2-1-3-7-14)21(17)18(13-26(27)28)16-8-4-5-9-19(16)24/h1-12,18,25H,13H2
InChIKeyMWAJPKOLYIAOKQ-UHFFFAOYSA-N
MW378.38 g/mol
LogP5.52
Rot. Bonds5

About 6-fluoro-3-[1-(2-fluorophenyl)-2-nitroethyl]-2-phenyl-1H-indole

6-fluoro-3-[1-(2-fluorophenyl)-2-nitroethyl]-2-phenyl-1H-indole (PubChem CID 155537440) has the molecular formula C22H16F2N2O2 and a molecular weight of 378.38 g/mol. Its IUPAC name is 6-fluoro-3-[1-(2-fluorophenyl)-2-nitroethyl]-2-phenyl-1H-indole.

Molecular Properties

Compound Name6-fluoro-3-[1-(2-fluorophenyl)-2-nitroethyl]-2-phenyl-1H-indole
PubChem CID155537440
Molecular FormulaC22H16F2N2O2
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Name6-fluoro-3-[1-(2-fluorophenyl)-2-nitroethyl]-2-phenyl-1H-indole
SMILESO=[N+]([O-])CC(c1ccccc1F)c1c(-c2ccccc2)[nH]c2cc(F)ccc12
InChIInChI=1S/C22H16F2N2O2/c23-15-10-11-17-20(12-15)25-22(14-6-2-1-3-7-14)21(17)18(13-26(27)28)16-8-4-5-9-19(16)24/h1-12,18,25H,13H2
InChIKeyMWAJPKOLYIAOKQ-UHFFFAOYSA-N
XLogP5.52
TPSA58.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.38
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 6-fluoro-3-[1-(2-fluorophenyl)-2-nitroethyl]-2-phenyl-1H-indole?
The IUPAC name of 6-fluoro-3-[1-(2-fluorophenyl)-2-nitroethyl]-2-phenyl-1H-indole (CID 155537440) is 6-fluoro-3-[1-(2-fluorophenyl)-2-nitroethyl]-2-phenyl-1H-indole.
What is the SMILES notation for 6-fluoro-3-[1-(2-fluorophenyl)-2-nitroethyl]-2-phenyl-1H-indole?
The canonical SMILES for 6-fluoro-3-[1-(2-fluorophenyl)-2-nitroethyl]-2-phenyl-1H-indole is O=[N+]([O-])CC(c1ccccc1F)c1c(-c2ccccc2)[nH]c2cc(F)ccc12.
What is the InChIKey of 6-fluoro-3-[1-(2-fluorophenyl)-2-nitroethyl]-2-phenyl-1H-indole?
The InChIKey is MWAJPKOLYIAOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N2O2/c23-15-10-11-17-20(12-15)25-22(14-6-2-1-3-7-14)21(17)18(13-26(27)28)16-8-4-5-9-19(16)24/h1-12,18,25H,13H2.
What are the key properties of 6-fluoro-3-[1-(2-fluorophenyl)-2-nitroethyl]-2-phenyl-1H-indole?
6-fluoro-3-[1-(2-fluorophenyl)-2-nitroethyl]-2-phenyl-1H-indole has a molecular weight of 378.38 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[1-(2-fluorophenyl)-2-nitroethyl]-2-phenyl-1H-indole is sourced from PubChem (CID 155537440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).