4-[(5-amino-2-oxo-3H-indol-1-yl)methyl]-3-fluorobenzonitrile

C16H12FN3O — CID 43446457

IUPAC4-[(5-amino-2-oxo-3H-indol-1-yl)methyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(CN2C(=O)Cc3cc(N)ccc32)c(F)c1
InChIInChI=1S/C16H12FN3O/c17-14-5-10(8-18)1-2-11(14)9-20-15-4-3-13(19)6-12(15)7-16(20)21/h1-6H,7,9,19H2
InChIKeyPBOPMSPIHCZJQA-UHFFFAOYSA-N
MW281.29 g/mol
LogP2.37
Rot. Bonds2

About 4-[(5-amino-2-oxo-3H-indol-1-yl)methyl]-3-fluorobenzonitrile

4-[(5-amino-2-oxo-3H-indol-1-yl)methyl]-3-fluorobenzonitrile (PubChem CID 43446457) has the molecular formula C16H12FN3O and a molecular weight of 281.29 g/mol. Its IUPAC name is 4-[(5-amino-2-oxo-3H-indol-1-yl)methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(5-amino-2-oxo-3H-indol-1-yl)methyl]-3-fluorobenzonitrile
PubChem CID43446457
Molecular FormulaC16H12FN3O
Molecular Weight281.29 g/mol
Exact Mass281.10
IUPAC Name4-[(5-amino-2-oxo-3H-indol-1-yl)methyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(CN2C(=O)Cc3cc(N)ccc32)c(F)c1
InChIInChI=1S/C16H12FN3O/c17-14-5-10(8-18)1-2-11(14)9-20-15-4-3-13(19)6-12(15)7-16(20)21/h1-6H,7,9,19H2
InChIKeyPBOPMSPIHCZJQA-UHFFFAOYSA-N
XLogP2.37
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[(4-amino-2-fluorophenyl)methyl]-3,4-dihydroquinolin-2-one
CID 64769062
1-[(4-chloro-2-fluorophenyl)methyl]-5-iodo-3H-indol-2-one
CID 114862460
5-amino-1-(sulfanylmethyl)-3H-indol-2-one
CID 115227602
3-(5-amino-2-oxo-3H-indol-1-yl)-2,2-dimethylpropanenitrile
CID 115233774
5-amino-1-[(5-chloro-2-methoxyphenyl)methyl]-3H-indol-2-one
CID 43646691
5-amino-1-[(1-methylpyrazol-3-yl)methyl]-3H-indol-2-one
CID 82867141
3-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile
CID 24702661
4-[(3-amino-5-methylpyrazol-1-yl)methyl]-3-fluorobenzonitrile
CID 114253283
6-amino-1-[(2,6-difluorophenyl)methyl]-3,4-dihydroquinolin-2-one
CID 114930164
5-amino-1-(3,3,3-trifluoropropyl)-3H-indol-2-one
CID 64553558
3-fluoro-4-[(2-oxoazocan-1-yl)methyl]benzonitrile
CID 24702058
2-(5-amino-2-oxo-3H-indol-1-yl)-N-(cyanomethyl)acetamide
CID 43382542

Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-2-oxo-3H-indol-1-yl)methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(5-amino-2-oxo-3H-indol-1-yl)methyl]-3-fluorobenzonitrile (CID 43446457) is 4-[(5-amino-2-oxo-3H-indol-1-yl)methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(5-amino-2-oxo-3H-indol-1-yl)methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(5-amino-2-oxo-3H-indol-1-yl)methyl]-3-fluorobenzonitrile is N#Cc1ccc(CN2C(=O)Cc3cc(N)ccc32)c(F)c1.
What is the InChIKey of 4-[(5-amino-2-oxo-3H-indol-1-yl)methyl]-3-fluorobenzonitrile?
The InChIKey is PBOPMSPIHCZJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O/c17-14-5-10(8-18)1-2-11(14)9-20-15-4-3-13(19)6-12(15)7-16(20)21/h1-6H,7,9,19H2.
What are the key properties of 4-[(5-amino-2-oxo-3H-indol-1-yl)methyl]-3-fluorobenzonitrile?
4-[(5-amino-2-oxo-3H-indol-1-yl)methyl]-3-fluorobenzonitrile has a molecular weight of 281.29 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-2-oxo-3H-indol-1-yl)methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 43446457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).