4-(2-fluorophenyl)-2-(1H-indol-3-yl)-6-(methylamino)-5-nitro-4H-pyran-3-carbonitrile

C21H15FN4O3 — CID 102367070

IUPAC4-(2-fluorophenyl)-2-(1H-indol-3-yl)-6-(methylamino)-5-nitro-4H-pyran-3-carbonitrile
SMILESCNC1=C([N+](=O)[O-])C(c2ccccc2F)C(C#N)=C(c2c[nH]c3ccccc23)O1
InChIInChI=1S/C21H15FN4O3/c1-24-21-19(26(27)28)18(13-7-2-4-8-16(13)22)14(10-23)20(29-21)15-11-25-17-9-5-3-6-12(15)17/h2-9,11,18,24-25H,1H3
InChIKeyGZSAGOHVTLCYAW-UHFFFAOYSA-N
MW390.37 g/mol
LogP4.02
Rot. Bonds4

About 4-(2-fluorophenyl)-2-(1H-indol-3-yl)-6-(methylamino)-5-nitro-4H-pyran-3-carbonitrile

4-(2-fluorophenyl)-2-(1H-indol-3-yl)-6-(methylamino)-5-nitro-4H-pyran-3-carbonitrile (PubChem CID 102367070) has the molecular formula C21H15FN4O3 and a molecular weight of 390.37 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-2-(1H-indol-3-yl)-6-(methylamino)-5-nitro-4H-pyran-3-carbonitrile.

Molecular Properties

Compound Name4-(2-fluorophenyl)-2-(1H-indol-3-yl)-6-(methylamino)-5-nitro-4H-pyran-3-carbonitrile
PubChem CID102367070
Molecular FormulaC21H15FN4O3
Molecular Weight390.37 g/mol
Exact Mass390.11
IUPAC Name4-(2-fluorophenyl)-2-(1H-indol-3-yl)-6-(methylamino)-5-nitro-4H-pyran-3-carbonitrile
SMILESCNC1=C([N+](=O)[O-])C(c2ccccc2F)C(C#N)=C(c2c[nH]c3ccccc23)O1
InChIInChI=1S/C21H15FN4O3/c1-24-21-19(26(27)28)18(13-7-2-4-8-16(13)22)14(10-23)20(29-21)15-11-25-17-9-5-3-6-12(15)17/h2-9,11,18,24-25H,1H3
InChIKeyGZSAGOHVTLCYAW-UHFFFAOYSA-N
XLogP4.02
TPSA103.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 54.02
H-Bond Donors ≤ 52
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

2-(1H-indol-3-yl)-7,7-dimethyl-4-(2-nitrophenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 134955852
4-(2,4-difluorophenyl)-2-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 134955639
4-(4-fluorophenyl)-2-(1H-indol-3-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 134955850
5-amino-4-(4-chlorophenyl)-2-(1H-indol-3-yl)-6,7,8,9-tetrahydro-4H-pyrano[2,3-b]quinoline-3-carbonitrile
CID 166450331
7-(1H-indol-3-yl)-1,3-dimethyl-5-(4-nitrophenyl)-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile
CID 102451698
4-(4-fluorophenyl)-6-methyl-2-(methylamino)-3-nitro-4H-pyrano[3,2-c]quinolin-5-one
CID 102494073
methyl (4R)-6-amino-5-cyano-4-(2-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 682282
5-amino-4-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)-6,7,8,9-tetrahydro-4H-pyrano[2,3-b]quinoline-3-carbonitrile
CID 166450367
8-amino-10-(4-hydroxyphenyl)-12-(1H-indol-3-yl)-13-oxa-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),8,11-tetraene-11-carbonitrile
CID 166450310
2-amino-4-(1H-indol-3-yl)-6-(2-nitrophenyl)pyridine-3-carbonitrile
CID 10594341
ethyl (7R)-5-amino-6-cyano-7-(2-fluorophenyl)-1,7-dihydropyrano[2,3-d]imidazole-2-carboxylate
CID 722296
(4R)-5-cyano-4-(2-fluorophenyl)-2-methyl-6-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 98385402

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-2-(1H-indol-3-yl)-6-(methylamino)-5-nitro-4H-pyran-3-carbonitrile?
The IUPAC name of 4-(2-fluorophenyl)-2-(1H-indol-3-yl)-6-(methylamino)-5-nitro-4H-pyran-3-carbonitrile (CID 102367070) is 4-(2-fluorophenyl)-2-(1H-indol-3-yl)-6-(methylamino)-5-nitro-4H-pyran-3-carbonitrile.
What is the SMILES notation for 4-(2-fluorophenyl)-2-(1H-indol-3-yl)-6-(methylamino)-5-nitro-4H-pyran-3-carbonitrile?
The canonical SMILES for 4-(2-fluorophenyl)-2-(1H-indol-3-yl)-6-(methylamino)-5-nitro-4H-pyran-3-carbonitrile is CNC1=C([N+](=O)[O-])C(c2ccccc2F)C(C#N)=C(c2c[nH]c3ccccc23)O1.
What is the InChIKey of 4-(2-fluorophenyl)-2-(1H-indol-3-yl)-6-(methylamino)-5-nitro-4H-pyran-3-carbonitrile?
The InChIKey is GZSAGOHVTLCYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN4O3/c1-24-21-19(26(27)28)18(13-7-2-4-8-16(13)22)14(10-23)20(29-21)15-11-25-17-9-5-3-6-12(15)17/h2-9,11,18,24-25H,1H3.
What are the key properties of 4-(2-fluorophenyl)-2-(1H-indol-3-yl)-6-(methylamino)-5-nitro-4H-pyran-3-carbonitrile?
4-(2-fluorophenyl)-2-(1H-indol-3-yl)-6-(methylamino)-5-nitro-4H-pyran-3-carbonitrile has a molecular weight of 390.37 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-2-(1H-indol-3-yl)-6-(methylamino)-5-nitro-4H-pyran-3-carbonitrile is sourced from PubChem (CID 102367070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).