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

C23H22N4O3 — CID 1140649

IUPAC2-[3-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide
SMILESN#C/C(=C\c1cn(CC(=O)NCc2ccco2)c2ccccc12)C(=O)N1CCCC1
InChIInChI=1S/C23H22N4O3/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/h1-2,5-8,11-12,15H,3-4,9-10,14,16H2,(H,25,28)/b17-12+
InChIKeyYHKDGYPNDHRVTC-SFQUDFHCSA-N
MW402.45 g/mol
LogP3.08
Rot. Bonds6

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

2-[3-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 1140649) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-[3-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[3-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide
PubChem CID1140649
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name2-[3-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide
SMILESN#C/C(=C\c1cn(CC(=O)NCc2ccco2)c2ccccc12)C(=O)N1CCCC1
InChIInChI=1S/C23H22N4O3/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/h1-2,5-8,11-12,15H,3-4,9-10,14,16H2,(H,25,28)/b17-12+
InChIKeyYHKDGYPNDHRVTC-SFQUDFHCSA-N
XLogP3.08
TPSA91.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.08
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-cyano-3-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]indol-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 3143624
2-cyano-3-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]indol-3-yl]-N-(2-methoxyethyl)prop-2-enamide
CID 3143635
2-[3-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 5292419
(E)-N-(4-chlorophenyl)-2-cyano-3-[1-[2-(furan-2-ylmethylamino)-2-oxoethyl]indol-3-yl]prop-2-enamide
CID 1140614
(E)-3-(1-benzylindol-3-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126377432
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
2-[3-[(E)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]indol-1-yl]acetic acid
CID 67274102
2-[3-(cyclopropanecarbonyl)indol-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 963182
2-[3-(benzenesulfonyl)indol-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 16935380
2-(3-benzoylindol-1-yl)-N-(furan-2-ylmethyl)acetamide
CID 1089001
2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 20902600
(Z)-2-(4-phenylpiperazine-1-carbonyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enenitrile
CID 1277837

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-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[3-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide (CID 1140649) is 2-[3-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]-N-(furan-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-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[3-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]-N-(furan-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-(furan-2-ylmethyl)acetamide?
The InChIKey is YHKDGYPNDHRVTC-SFQUDFHCSA-N. The full InChI is InChI=1S/C23H22N4O3/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/h1-2,5-8,11-12,15H,3-4,9-10,14,16H2,(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-(furan-2-ylmethyl)acetamide?
2-[3-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 402.45 g/mol, XLogP of 3.08, 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-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 1140649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).