[1-(4-cyanophenyl)-2-oxo-5,6,7,7a-tetrahydro-4H-indol-3-yl] acetate

C17H16N2O3 — CID 24936794

IUPAC[1-(4-cyanophenyl)-2-oxo-5,6,7,7a-tetrahydro-4H-indol-3-yl] acetate
SMILESCC(=O)OC1=C2CCCCC2N(c2ccc(C#N)cc2)C1=O
InChIInChI=1S/C17H16N2O3/c1-11(20)22-16-14-4-2-3-5-15(14)19(17(16)21)13-8-6-12(10-18)7-9-13/h6-9,15H,2-5H2,1H3
InChIKeyANQDPDMEOYBQBB-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.66
Rot. Bonds2

About [1-(4-cyanophenyl)-2-oxo-5,6,7,7a-tetrahydro-4H-indol-3-yl] acetate

[1-(4-cyanophenyl)-2-oxo-5,6,7,7a-tetrahydro-4H-indol-3-yl] acetate (PubChem CID 24936794) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is [1-(4-cyanophenyl)-2-oxo-5,6,7,7a-tetrahydro-4H-indol-3-yl] acetate.

Molecular Properties

Compound Name[1-(4-cyanophenyl)-2-oxo-5,6,7,7a-tetrahydro-4H-indol-3-yl] acetate
PubChem CID24936794
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name[1-(4-cyanophenyl)-2-oxo-5,6,7,7a-tetrahydro-4H-indol-3-yl] acetate
SMILESCC(=O)OC1=C2CCCCC2N(c2ccc(C#N)cc2)C1=O
InChIInChI=1S/C17H16N2O3/c1-11(20)22-16-14-4-2-3-5-15(14)19(17(16)21)13-8-6-12(10-18)7-9-13/h6-9,15H,2-5H2,1H3
InChIKeyANQDPDMEOYBQBB-UHFFFAOYSA-N
XLogP2.66
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-oxo-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl) acetate
CID 102240957
4-(1,2,3,4,4a,10a-hexahydrophenoxazin-10-yl)benzonitrile
CID 122435368
4-[(2R,5R)-4-(4-cyanophenyl)-2,5-dimethyl-3,6-dioxopiperazin-1-yl]benzonitrile
CID 10617408
methyl 1-(4-cyanophenyl)piperidine-2-carboxylate
CID 113330492
[3-[1-(4-cyanophenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate
CID 108688436
[4-[(3Z)-1-(4-cyanophenyl)-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108687852
[3-(4-cyanophenyl)triazol-4-yl] acetate
CID 121220047
[4-(4-cyanophenyl)piperazin-1-yl] acetate
CID 174978952
N-[(4-cyanophenyl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide
CID 134054810
[3-[1-(4-cyanophenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-2-yl]phenyl] acetate
CID 108688449
1-[(4-cyanophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 19957318
[1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl] 3-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 71884934

Frequently Asked Questions

What is the IUPAC name of [1-(4-cyanophenyl)-2-oxo-5,6,7,7a-tetrahydro-4H-indol-3-yl] acetate?
The IUPAC name of [1-(4-cyanophenyl)-2-oxo-5,6,7,7a-tetrahydro-4H-indol-3-yl] acetate (CID 24936794) is [1-(4-cyanophenyl)-2-oxo-5,6,7,7a-tetrahydro-4H-indol-3-yl] acetate.
What is the SMILES notation for [1-(4-cyanophenyl)-2-oxo-5,6,7,7a-tetrahydro-4H-indol-3-yl] acetate?
The canonical SMILES for [1-(4-cyanophenyl)-2-oxo-5,6,7,7a-tetrahydro-4H-indol-3-yl] acetate is CC(=O)OC1=C2CCCCC2N(c2ccc(C#N)cc2)C1=O.
What is the InChIKey of [1-(4-cyanophenyl)-2-oxo-5,6,7,7a-tetrahydro-4H-indol-3-yl] acetate?
The InChIKey is ANQDPDMEOYBQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-11(20)22-16-14-4-2-3-5-15(14)19(17(16)21)13-8-6-12(10-18)7-9-13/h6-9,15H,2-5H2,1H3.
What are the key properties of [1-(4-cyanophenyl)-2-oxo-5,6,7,7a-tetrahydro-4H-indol-3-yl] acetate?
[1-(4-cyanophenyl)-2-oxo-5,6,7,7a-tetrahydro-4H-indol-3-yl] acetate has a molecular weight of 296.33 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-cyanophenyl)-2-oxo-5,6,7,7a-tetrahydro-4H-indol-3-yl] acetate is sourced from PubChem (CID 24936794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).