(Z)-2-cyano-3-(2-methyl-2,3-dihydroindol-1-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide

C18H21N3O2 — CID 108839392

IUPAC(Z)-2-cyano-3-(2-methyl-2,3-dihydroindol-1-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESCC1Cc2ccccc2N1/C=C(/C#N)C(=O)NCC1CCCO1
InChIInChI=1S/C18H21N3O2/c1-13-9-14-5-2-3-7-17(14)21(13)12-15(10-19)18(22)20-11-16-6-4-8-23-16/h2-3,5,7,12-13,16H,4,6,8-9,11H2,1H3,(H,20,22)/b15-12-
InChIKeyWZRAUKIIKDRQNU-QINSGFPZSA-N
MW311.38 g/mol
LogP2.14
Rot. Bonds4

About (Z)-2-cyano-3-(2-methyl-2,3-dihydroindol-1-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide

(Z)-2-cyano-3-(2-methyl-2,3-dihydroindol-1-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide (PubChem CID 108839392) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is (Z)-2-cyano-3-(2-methyl-2,3-dihydroindol-1-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(2-methyl-2,3-dihydroindol-1-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
PubChem CID108839392
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name(Z)-2-cyano-3-(2-methyl-2,3-dihydroindol-1-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESCC1Cc2ccccc2N1/C=C(/C#N)C(=O)NCC1CCCO1
InChIInChI=1S/C18H21N3O2/c1-13-9-14-5-2-3-7-17(14)21(13)12-15(10-19)18(22)20-11-16-6-4-8-23-16/h2-3,5,7,12-13,16H,4,6,8-9,11H2,1H3,(H,20,22)/b15-12-
InChIKeyWZRAUKIIKDRQNU-QINSGFPZSA-N
XLogP2.14
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(Z)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839317
(Z)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide
CID 2369962
(E)-2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 2549927
(2E,4E)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-5-phenylpenta-2,4-dienamide
CID 1350623
(Z)-3-(4-anilinoanilino)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839316
(Z)-2-cyano-3-(dibenzylamino)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839300
(E)-2-cyano-3-(4-methylsulfanylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 27128367
methyl 4-[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]piperazine-1-carboxylate
CID 108839490
(E)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 40656190
methyl 3-[[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]amino]benzoate
CID 108839451
(E)-2-cyano-3-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 21216263
(E)-3-(4-tert-butylphenyl)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 789332

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(2-methyl-2,3-dihydroindol-1-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(2-methyl-2,3-dihydroindol-1-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide (CID 108839392) is (Z)-2-cyano-3-(2-methyl-2,3-dihydroindol-1-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(2-methyl-2,3-dihydroindol-1-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(2-methyl-2,3-dihydroindol-1-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide is CC1Cc2ccccc2N1/C=C(/C#N)C(=O)NCC1CCCO1.
What is the InChIKey of (Z)-2-cyano-3-(2-methyl-2,3-dihydroindol-1-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
The InChIKey is WZRAUKIIKDRQNU-QINSGFPZSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-13-9-14-5-2-3-7-17(14)21(13)12-15(10-19)18(22)20-11-16-6-4-8-23-16/h2-3,5,7,12-13,16H,4,6,8-9,11H2,1H3,(H,20,22)/b15-12-.
What are the key properties of (Z)-2-cyano-3-(2-methyl-2,3-dihydroindol-1-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
(Z)-2-cyano-3-(2-methyl-2,3-dihydroindol-1-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide has a molecular weight of 311.38 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(2-methyl-2,3-dihydroindol-1-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 108839392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).