3-[1-[(3-cyanophenyl)methyl]-5-fluoro-3-methylindol-7-yl]prop-2-enamide

C20H16FN3O — CID 68965707

IUPAC3-[1-[(3-cyanophenyl)methyl]-5-fluoro-3-methylindol-7-yl]prop-2-enamide
SMILESCc1cn(Cc2cccc(C#N)c2)c2c(C=CC(N)=O)cc(F)cc12
InChIInChI=1S/C20H16FN3O/c1-13-11-24(12-15-4-2-3-14(7-15)10-22)20-16(5-6-19(23)25)8-17(21)9-18(13)20/h2-9,11H,12H2,1H3,(H2,23,25)
InChIKeyVOOQOGHVCJRWIQ-UHFFFAOYSA-N
MW333.37 g/mol
LogP3.51
Rot. Bonds4

About 3-[1-[(3-cyanophenyl)methyl]-5-fluoro-3-methylindol-7-yl]prop-2-enamide

3-[1-[(3-cyanophenyl)methyl]-5-fluoro-3-methylindol-7-yl]prop-2-enamide (PubChem CID 68965707) has the molecular formula C20H16FN3O and a molecular weight of 333.37 g/mol. Its IUPAC name is 3-[1-[(3-cyanophenyl)methyl]-5-fluoro-3-methylindol-7-yl]prop-2-enamide.

Molecular Properties

Compound Name3-[1-[(3-cyanophenyl)methyl]-5-fluoro-3-methylindol-7-yl]prop-2-enamide
PubChem CID68965707
Molecular FormulaC20H16FN3O
Molecular Weight333.37 g/mol
Exact Mass333.13
IUPAC Name3-[1-[(3-cyanophenyl)methyl]-5-fluoro-3-methylindol-7-yl]prop-2-enamide
SMILESCc1cn(Cc2cccc(C#N)c2)c2c(C=CC(N)=O)cc(F)cc12
InChIInChI=1S/C20H16FN3O/c1-13-11-24(12-15-4-2-3-14(7-15)10-22)20-16(5-6-19(23)25)8-17(21)9-18(13)20/h2-9,11H,12H2,1H3,(H2,23,25)
InChIKeyVOOQOGHVCJRWIQ-UHFFFAOYSA-N
XLogP3.51
TPSA71.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(3,4-difluorophenyl)methyl]-5-fluoro-3-methylindole-7-carbonitrile
CID 67213723
4-[1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-2-oxobut-3-enal
CID 76617987
3-(2-cyano-3-methylphenyl)prop-2-enamide
CID 54267599
1-[(3-cyanophenyl)methyl]indole-4-carbonitrile
CID 107918998
3-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]propanamide
CID 77083170
1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 43565410
3-[(6-methylindol-1-yl)methyl]benzonitrile
CID 116546598
1-[(3-cyanophenyl)methyl]indole-2-carboxamide
CID 11832625
3-[[1-ethyl-3-(4-fluorophenyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile
CID 46062036
3-[[2-(aminomethyl)pyrrol-1-yl]methyl]benzonitrile
CID 66407949
4-[(3-cyanophenyl)methyl]piperazine-1-carboxylic acid
CID 18662881
3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]benzonitrile
CID 62490477

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-cyanophenyl)methyl]-5-fluoro-3-methylindol-7-yl]prop-2-enamide?
The IUPAC name of 3-[1-[(3-cyanophenyl)methyl]-5-fluoro-3-methylindol-7-yl]prop-2-enamide (CID 68965707) is 3-[1-[(3-cyanophenyl)methyl]-5-fluoro-3-methylindol-7-yl]prop-2-enamide.
What is the SMILES notation for 3-[1-[(3-cyanophenyl)methyl]-5-fluoro-3-methylindol-7-yl]prop-2-enamide?
The canonical SMILES for 3-[1-[(3-cyanophenyl)methyl]-5-fluoro-3-methylindol-7-yl]prop-2-enamide is Cc1cn(Cc2cccc(C#N)c2)c2c(C=CC(N)=O)cc(F)cc12.
What is the InChIKey of 3-[1-[(3-cyanophenyl)methyl]-5-fluoro-3-methylindol-7-yl]prop-2-enamide?
The InChIKey is VOOQOGHVCJRWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O/c1-13-11-24(12-15-4-2-3-14(7-15)10-22)20-16(5-6-19(23)25)8-17(21)9-18(13)20/h2-9,11H,12H2,1H3,(H2,23,25).
What are the key properties of 3-[1-[(3-cyanophenyl)methyl]-5-fluoro-3-methylindol-7-yl]prop-2-enamide?
3-[1-[(3-cyanophenyl)methyl]-5-fluoro-3-methylindol-7-yl]prop-2-enamide has a molecular weight of 333.37 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-cyanophenyl)methyl]-5-fluoro-3-methylindol-7-yl]prop-2-enamide is sourced from PubChem (CID 68965707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).