2-[benzyl-[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]amino]acetonitrile

C23H25N3O — CID 56525398

IUPAC2-[benzyl-[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]amino]acetonitrile
SMILESCN1/C(=C/C(=O)CN(CC#N)Cc2ccccc2)C(C)(C)c2ccccc21
InChIInChI=1S/C23H25N3O/c1-23(2)20-11-7-8-12-21(20)25(3)22(23)15-19(27)17-26(14-13-24)16-18-9-5-4-6-10-18/h4-12,15H,14,16-17H2,1-3H3/b22-15+
InChIKeyGMFABRFTHRZMDQ-PXLXIMEGSA-N
MW359.47 g/mol
LogP3.89
Rot. Bonds6

About 2-[benzyl-[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]amino]acetonitrile

2-[benzyl-[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]amino]acetonitrile (PubChem CID 56525398) has the molecular formula C23H25N3O and a molecular weight of 359.47 g/mol. Its IUPAC name is 2-[benzyl-[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]amino]acetonitrile.

Molecular Properties

Compound Name2-[benzyl-[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]amino]acetonitrile
PubChem CID56525398
Molecular FormulaC23H25N3O
Molecular Weight359.47 g/mol
Exact Mass359.20
IUPAC Name2-[benzyl-[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]amino]acetonitrile
SMILESCN1/C(=C/C(=O)CN(CC#N)Cc2ccccc2)C(C)(C)c2ccccc21
InChIInChI=1S/C23H25N3O/c1-23(2)20-11-7-8-12-21(20)25(3)22(23)15-19(27)17-26(14-13-24)16-18-9-5-4-6-10-18/h4-12,15H,14,16-17H2,1-3H3/b22-15+
InChIKeyGMFABRFTHRZMDQ-PXLXIMEGSA-N
XLogP3.89
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butanamide
CID 2330522
(3Z)-1-[4-(2-phenylethyl)piperazin-1-yl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 34943216
2-[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylbenzoic acid
CID 2341500
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] benzoate
CID 2355569
(3Z)-1-[cyclopropyl(furan-2-ylmethyl)amino]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 43065674
ethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate
CID 3275142
ethyl 2-[benzyl(cyanomethyl)amino]acetate
CID 78977806
(2E)-1-(4-ethylphenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone
CID 2339263
1-(furan-2-yl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone
CID 622375
(3Z)-1-(2-methylpyridin-1-ium-1-yl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one chloride
CID 15945178
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2-oxo-2-phenylacetyl)benzoate
CID 3653366
1-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 8850365

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]amino]acetonitrile?
The IUPAC name of 2-[benzyl-[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]amino]acetonitrile (CID 56525398) is 2-[benzyl-[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]amino]acetonitrile.
What is the SMILES notation for 2-[benzyl-[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]amino]acetonitrile?
The canonical SMILES for 2-[benzyl-[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]amino]acetonitrile is CN1/C(=C/C(=O)CN(CC#N)Cc2ccccc2)C(C)(C)c2ccccc21.
What is the InChIKey of 2-[benzyl-[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]amino]acetonitrile?
The InChIKey is GMFABRFTHRZMDQ-PXLXIMEGSA-N. The full InChI is InChI=1S/C23H25N3O/c1-23(2)20-11-7-8-12-21(20)25(3)22(23)15-19(27)17-26(14-13-24)16-18-9-5-4-6-10-18/h4-12,15H,14,16-17H2,1-3H3/b22-15+.
What are the key properties of 2-[benzyl-[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]amino]acetonitrile?
2-[benzyl-[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]amino]acetonitrile has a molecular weight of 359.47 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]amino]acetonitrile is sourced from PubChem (CID 56525398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).