(2R,4E)-2-(3,4-dihydro-2H-pyrrol-5-yl)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butanenitrile

C19H21N3O — CID 2330532

IUPAC(2R,4E)-2-(3,4-dihydro-2H-pyrrol-5-yl)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butanenitrile
SMILESCN1/C(=C/C(=O)[C@@H](C#N)C2=NCCC2)C(C)(C)c2ccccc21
InChIInChI=1S/C19H21N3O/c1-19(2)14-7-4-5-9-16(14)22(3)18(19)11-17(23)13(12-20)15-8-6-10-21-15/h4-5,7,9,11,13H,6,8,10H2,1-3H3/b18-11+/t13-/m0/s1
InChIKeyVXOOCMMAYUEOLM-FHXOWUIVSA-N
MW307.40 g/mol
LogP3.24
Rot. Bonds3

About (2R,4E)-2-(3,4-dihydro-2H-pyrrol-5-yl)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butanenitrile

(2R,4E)-2-(3,4-dihydro-2H-pyrrol-5-yl)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butanenitrile (PubChem CID 2330532) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is (2R,4E)-2-(3,4-dihydro-2H-pyrrol-5-yl)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butanenitrile.

Molecular Properties

Compound Name(2R,4E)-2-(3,4-dihydro-2H-pyrrol-5-yl)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butanenitrile
PubChem CID2330532
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name(2R,4E)-2-(3,4-dihydro-2H-pyrrol-5-yl)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butanenitrile
SMILESCN1/C(=C/C(=O)[C@@H](C#N)C2=NCCC2)C(C)(C)c2ccccc21
InChIInChI=1S/C19H21N3O/c1-19(2)14-7-4-5-9-16(14)22(3)18(19)11-17(23)13(12-20)15-8-6-10-21-15/h4-5,7,9,11,13H,6,8,10H2,1-3H3/b18-11+/t13-/m0/s1
InChIKeyVXOOCMMAYUEOLM-FHXOWUIVSA-N
XLogP3.24
TPSA56.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1Z)-3-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
CID 24600723
2-methyl-N-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]propanamide
CID 2428526
2-methyl-N-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]propanamide
CID 2428525
2-methyl-N-[2-(1,3,3-trimethylindol-2-ylidene)ethanethioyl]propanamide
CID 4255167
4-amino-2-[(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butan-2-yl]sulfanylpyrimidine-5-carbonitrile
CID 43058456
(2Z)-1-(2,3,4,5,6-pentafluorophenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone
CID 2402485
ethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate
CID 3275142
(2E)-1-(2,3,4,5,6-pentafluorophenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone
CID 2402484
2-[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylbenzoic acid
CID 2341500
N-cyclohexyl-2-(1,3,3-trimethylindol-2-ylidene)acetamide
CID 4656730
2-[benzyl-[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]amino]acetonitrile
CID 56525398
(1Z)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
CID 24577673

Frequently Asked Questions

What is the IUPAC name of (2R,4E)-2-(3,4-dihydro-2H-pyrrol-5-yl)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butanenitrile?
The IUPAC name of (2R,4E)-2-(3,4-dihydro-2H-pyrrol-5-yl)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butanenitrile (CID 2330532) is (2R,4E)-2-(3,4-dihydro-2H-pyrrol-5-yl)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butanenitrile.
What is the SMILES notation for (2R,4E)-2-(3,4-dihydro-2H-pyrrol-5-yl)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butanenitrile?
The canonical SMILES for (2R,4E)-2-(3,4-dihydro-2H-pyrrol-5-yl)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butanenitrile is CN1/C(=C/C(=O)[C@@H](C#N)C2=NCCC2)C(C)(C)c2ccccc21.
What is the InChIKey of (2R,4E)-2-(3,4-dihydro-2H-pyrrol-5-yl)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butanenitrile?
The InChIKey is VXOOCMMAYUEOLM-FHXOWUIVSA-N. The full InChI is InChI=1S/C19H21N3O/c1-19(2)14-7-4-5-9-16(14)22(3)18(19)11-17(23)13(12-20)15-8-6-10-21-15/h4-5,7,9,11,13H,6,8,10H2,1-3H3/b18-11+/t13-/m0/s1.
What are the key properties of (2R,4E)-2-(3,4-dihydro-2H-pyrrol-5-yl)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butanenitrile?
(2R,4E)-2-(3,4-dihydro-2H-pyrrol-5-yl)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butanenitrile has a molecular weight of 307.40 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4E)-2-(3,4-dihydro-2H-pyrrol-5-yl)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butanenitrile is sourced from PubChem (CID 2330532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).