4-[1-(1-cyanoethyl)-6-nitroindol-3-yl]-2-fluorobenzonitrile

C18H11FN4O2 — CID 67100646

IUPAC4-[1-(1-cyanoethyl)-6-nitroindol-3-yl]-2-fluorobenzonitrile
SMILESCC(C#N)n1cc(-c2ccc(C#N)c(F)c2)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C18H11FN4O2/c1-11(8-20)22-10-16(12-2-3-13(9-21)17(19)6-12)15-5-4-14(23(24)25)7-18(15)22/h2-7,10-11H,1H3
InChIKeyLRNDYDMTZXGPHY-UHFFFAOYSA-N
MW334.31 g/mol
LogP4.31
Rot. Bonds3

About 4-[1-(1-cyanoethyl)-6-nitroindol-3-yl]-2-fluorobenzonitrile

4-[1-(1-cyanoethyl)-6-nitroindol-3-yl]-2-fluorobenzonitrile (PubChem CID 67100646) has the molecular formula C18H11FN4O2 and a molecular weight of 334.31 g/mol. Its IUPAC name is 4-[1-(1-cyanoethyl)-6-nitroindol-3-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[1-(1-cyanoethyl)-6-nitroindol-3-yl]-2-fluorobenzonitrile
PubChem CID67100646
Molecular FormulaC18H11FN4O2
Molecular Weight334.31 g/mol
Exact Mass334.09
IUPAC Name4-[1-(1-cyanoethyl)-6-nitroindol-3-yl]-2-fluorobenzonitrile
SMILESCC(C#N)n1cc(-c2ccc(C#N)c(F)c2)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C18H11FN4O2/c1-11(8-20)22-10-16(12-2-3-13(9-21)17(19)6-12)15-5-4-14(23(24)25)7-18(15)22/h2-7,10-11H,1H3
InChIKeyLRNDYDMTZXGPHY-UHFFFAOYSA-N
XLogP4.31
TPSA95.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.31
LogP ≤ 54.31
H-Bond Donors ≤ 50
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

5-(6-nitro-1-propan-2-ylindol-3-yl)pyridine-2-carbonitrile
CID 57442202
N-[3-(4-nitrophenyl)-1-propan-2-ylindol-6-yl]methanesulfonamide
CID 67101226
N-[3-(4-cyano-3-fluorophenyl)-1-ethylindol-6-yl]methanesulfonamide
CID 24739503
2-(4-hydroxyphenyl)-5-nitrobenzonitrile
CID 23508482
1-(4-ethylphenyl)-6-nitroindole-3-carbonitrile
CID 160992721
4-(1-amino-5,5-dimethyl-7-oxo-4,6-dihydroindol-3-yl)-2-fluorobenzonitrile
CID 143636840
2-ethyl-4-nitrobenzonitrile
CID 67236310
4-(3,4-dimethoxyphenyl)-2-fluorobenzonitrile
CID 59689087
2-fluoro-4-(furan-2-yl)benzonitrile
CID 130938678
[3-(cyclohexen-1-yl)-6-nitroindol-1-yl]-tri(propan-2-yl)silane
CID 58472203
5-(2-fluoro-5-nitrophenyl)-1-methylpyridin-2-one
CID 90026137
2-(6-methyl-3-pyridinyl)-5-nitrobenzonitrile
CID 170434271

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1-cyanoethyl)-6-nitroindol-3-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[1-(1-cyanoethyl)-6-nitroindol-3-yl]-2-fluorobenzonitrile (CID 67100646) is 4-[1-(1-cyanoethyl)-6-nitroindol-3-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[1-(1-cyanoethyl)-6-nitroindol-3-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[1-(1-cyanoethyl)-6-nitroindol-3-yl]-2-fluorobenzonitrile is CC(C#N)n1cc(-c2ccc(C#N)c(F)c2)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 4-[1-(1-cyanoethyl)-6-nitroindol-3-yl]-2-fluorobenzonitrile?
The InChIKey is LRNDYDMTZXGPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11FN4O2/c1-11(8-20)22-10-16(12-2-3-13(9-21)17(19)6-12)15-5-4-14(23(24)25)7-18(15)22/h2-7,10-11H,1H3.
What are the key properties of 4-[1-(1-cyanoethyl)-6-nitroindol-3-yl]-2-fluorobenzonitrile?
4-[1-(1-cyanoethyl)-6-nitroindol-3-yl]-2-fluorobenzonitrile has a molecular weight of 334.31 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1-cyanoethyl)-6-nitroindol-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 67100646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).