2-[3-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide

C23H26N4O3 — CID 5292419

IUPAC2-[3-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
SMILESN#C/C(=C\c1cn(CC(=O)NCC2CCCO2)c2ccccc12)C(=O)N1CCCC1
InChIInChI=1S/C23H26N4O3/c24-13-17(23(29)26-9-3-4-10-26)12-18-15-27(21-8-2-1-7-20(18)21)16-22(28)25-14-19-6-5-11-30-19/h1-2,7-8,12,15,19H,3-6,9-11,14,16H2,(H,25,28)/b17-12+
InChIKeyUTHDJKYHKHASNL-SFQUDFHCSA-N
MW406.49 g/mol
LogP2.47
Rot. Bonds6

About 2-[3-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide

2-[3-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 5292419) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-[3-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[3-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID5292419
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name2-[3-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
SMILESN#C/C(=C\c1cn(CC(=O)NCC2CCCO2)c2ccccc12)C(=O)N1CCCC1
InChIInChI=1S/C23H26N4O3/c24-13-17(23(29)26-9-3-4-10-26)12-18-15-27(21-8-2-1-7-20(18)21)16-22(28)25-14-19-6-5-11-30-19/h1-2,7-8,12,15,19H,3-6,9-11,14,16H2,(H,25,28)/b17-12+
InChIKeyUTHDJKYHKHASNL-SFQUDFHCSA-N
XLogP2.47
TPSA87.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.47
H-Bond Donors ≤ 51
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-[3-[(E)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 5292420
(E)-2-cyano-N-(oxolan-2-ylmethyl)-3-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]prop-2-enamide
CID 21234357
(E)-2-cyano-3-[1-[2-(2-methoxyethylamino)-2-oxoethyl]indol-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 40502977
2-cyano-3-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]indol-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 3143624
N-[[(2S)-oxolan-2-yl]methyl]-2-[3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]acetamide
CID 97465954
2-[3-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 1140649
(E)-2-cyano-3-[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 126207424
2-(3-cyanoindol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 2912319
(E)-2-cyano-3-[1-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 126203297
(E)-2-cyano-3-[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]indol-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 126211827
(E)-3-[1-[2-(azepan-1-yl)-2-oxoethyl]-5-bromoindol-3-yl]-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 126213817
(Z)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enamide
CID 1132198

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[3-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide (CID 5292419) is 2-[3-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[3-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[3-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide is N#C/C(=C\c1cn(CC(=O)NCC2CCCO2)c2ccccc12)C(=O)N1CCCC1.
What is the InChIKey of 2-[3-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is UTHDJKYHKHASNL-SFQUDFHCSA-N. The full InChI is InChI=1S/C23H26N4O3/c24-13-17(23(29)26-9-3-4-10-26)12-18-15-27(21-8-2-1-7-20(18)21)16-22(28)25-14-19-6-5-11-30-19/h1-2,7-8,12,15,19H,3-6,9-11,14,16H2,(H,25,28)/b17-12+.
What are the key properties of 2-[3-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide?
2-[3-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 406.49 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 5292419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).