1-(4-fluorophenyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitroindole

C20H18FN3O2 — CID 3065055

IUPAC1-(4-fluorophenyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitroindole
SMILESCN1CC=C(c2cn(-c3ccc(F)cc3)c3ccc([N+](=O)[O-])cc23)CC1
InChIInChI=1S/C20H18FN3O2/c1-22-10-8-14(9-11-22)19-13-23(16-4-2-15(21)3-5-16)20-7-6-17(24(25)26)12-18(19)20/h2-8,12-13H,9-11H2,1H3
InChIKeyXMEYKENMGPBBQT-UHFFFAOYSA-N
MW351.38 g/mol
LogP4.40
Rot. Bonds3

About 1-(4-fluorophenyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitroindole

1-(4-fluorophenyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitroindole (PubChem CID 3065055) has the molecular formula C20H18FN3O2 and a molecular weight of 351.38 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitroindole.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitroindole
PubChem CID3065055
Molecular FormulaC20H18FN3O2
Molecular Weight351.38 g/mol
Exact Mass351.14
IUPAC Name1-(4-fluorophenyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitroindole
SMILESCN1CC=C(c2cn(-c3ccc(F)cc3)c3ccc([N+](=O)[O-])cc23)CC1
InChIInChI=1S/C20H18FN3O2/c1-22-10-8-14(9-11-22)19-13-23(16-4-2-15(21)3-5-16)20-7-6-17(24(25)26)12-18(19)20/h2-8,12-13H,9-11H2,1H3
InChIKeyXMEYKENMGPBBQT-UHFFFAOYSA-N
XLogP4.40
TPSA51.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 54.40
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)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitroindole?
The IUPAC name of 1-(4-fluorophenyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitroindole (CID 3065055) is 1-(4-fluorophenyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitroindole.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitroindole?
The canonical SMILES for 1-(4-fluorophenyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitroindole is CN1CC=C(c2cn(-c3ccc(F)cc3)c3ccc([N+](=O)[O-])cc23)CC1.
What is the InChIKey of 1-(4-fluorophenyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitroindole?
The InChIKey is XMEYKENMGPBBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O2/c1-22-10-8-14(9-11-22)19-13-23(16-4-2-15(21)3-5-16)20-7-6-17(24(25)26)12-18(19)20/h2-8,12-13H,9-11H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitroindole?
1-(4-fluorophenyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitroindole has a molecular weight of 351.38 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitroindole is sourced from PubChem (CID 3065055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).