[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-cyano-3-(furan-2-yl)prop-2-enoate

C19H16N2O4 — CID 78503039

IUPAC[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-cyano-3-(furan-2-yl)prop-2-enoate
SMILESCC1Cc2ccccc2N1C(=O)COC(=O)C(C#N)=Cc1ccco1
InChIInChI=1S/C19H16N2O4/c1-13-9-14-5-2-3-7-17(14)21(13)18(22)12-25-19(23)15(11-20)10-16-6-4-8-24-16/h2-8,10,13H,9,12H2,1H3
InChIKeyLQCMCKYYYVSMDK-UHFFFAOYSA-N
MW336.35 g/mol
LogP2.71
Rot. Bonds4

About [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-cyano-3-(furan-2-yl)prop-2-enoate

[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-cyano-3-(furan-2-yl)prop-2-enoate (PubChem CID 78503039) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-cyano-3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-cyano-3-(furan-2-yl)prop-2-enoate
PubChem CID78503039
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-cyano-3-(furan-2-yl)prop-2-enoate
SMILESCC1Cc2ccccc2N1C(=O)COC(=O)C(C#N)=Cc1ccco1
InChIInChI=1S/C19H16N2O4/c1-13-9-14-5-2-3-7-17(14)21(13)18(22)12-25-19(23)15(11-20)10-16-6-4-8-24-16/h2-8,10,13H,9,12H2,1H3
InChIKeyLQCMCKYYYVSMDK-UHFFFAOYSA-N
XLogP2.71
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] acetate
CID 9390506
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 3-cyanobenzoate
CID 2626241
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 7485166
2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]benzonitrile
CID 4303205
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8544547
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 8760930
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 7560272
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-benzoylbenzoate
CID 18078937
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] pyridine-4-carboxylate
CID 7889736
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-ethylbenzoate
CID 42962850
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-bromobenzoate
CID 2429819
4-[4-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethoxy]phenyl]benzonitrile
CID 7670955

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-cyano-3-(furan-2-yl)prop-2-enoate?
The IUPAC name of [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-cyano-3-(furan-2-yl)prop-2-enoate (CID 78503039) is [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-cyano-3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-cyano-3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-cyano-3-(furan-2-yl)prop-2-enoate is CC1Cc2ccccc2N1C(=O)COC(=O)C(C#N)=Cc1ccco1.
What is the InChIKey of [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-cyano-3-(furan-2-yl)prop-2-enoate?
The InChIKey is LQCMCKYYYVSMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-13-9-14-5-2-3-7-17(14)21(13)18(22)12-25-19(23)15(11-20)10-16-6-4-8-24-16/h2-8,10,13H,9,12H2,1H3.
What are the key properties of [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-cyano-3-(furan-2-yl)prop-2-enoate?
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-cyano-3-(furan-2-yl)prop-2-enoate has a molecular weight of 336.35 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-cyano-3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 78503039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).