2-[3-[(E)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide

C29H31N5O3 — CID 5292420

IUPAC2-[3-[(E)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
SMILESN#C/C(=C\c1cn(CC(=O)NCC2CCCO2)c2ccccc12)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C29H31N5O3/c30-18-22(29(36)33-14-12-32(13-15-33)24-7-2-1-3-8-24)17-23-20-34(27-11-5-4-10-26(23)27)21-28(35)31-19-25-9-6-16-37-25/h1-5,7-8,10-11,17,20,25H,6,9,12-16,19,21H2,(H,31,35)/b22-17+
InChIKeyULFWUXJYABPDGS-OQKWZONESA-N
MW497.60 g/mol
LogP3.19
Rot. Bonds7

About 2-[3-[(E)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide

2-[3-[(E)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 5292420) has the molecular formula C29H31N5O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is 2-[3-[(E)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[3-[(E)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID5292420
Molecular FormulaC29H31N5O3
Molecular Weight497.60 g/mol
Exact Mass497.24
IUPAC Name2-[3-[(E)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
SMILESN#C/C(=C\c1cn(CC(=O)NCC2CCCO2)c2ccccc12)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C29H31N5O3/c30-18-22(29(36)33-14-12-32(13-15-33)24-7-2-1-3-8-24)17-23-20-34(27-11-5-4-10-26(23)27)21-28(35)31-19-25-9-6-16-37-25/h1-5,7-8,10-11,17,20,25H,6,9,12-16,19,21H2,(H,31,35)/b22-17+
InChIKeyULFWUXJYABPDGS-OQKWZONESA-N
XLogP3.19
TPSA90.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 5292419
2-[3-[(E)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]indol-1-yl]acetic acid
CID 67274102
(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
(Z)-2-(4-phenylpiperazine-1-carbonyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enenitrile
CID 1277837
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-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 126207424
(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
(Z)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enamide
CID 1132198
N-[[(2S)-oxolan-2-yl]methyl]-2-[3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]acetamide
CID 97465954

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 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) is 2-[3-[(E)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[3-[(E)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[3-[(E)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide is N#C/C(=C\c1cn(CC(=O)NCC2CCCO2)c2ccccc12)C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-[3-[(E)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is ULFWUXJYABPDGS-OQKWZONESA-N. The full InChI is InChI=1S/C29H31N5O3/c30-18-22(29(36)33-14-12-32(13-15-33)24-7-2-1-3-8-24)17-23-20-34(27-11-5-4-10-26(23)27)21-28(35)31-19-25-9-6-16-37-25/h1-5,7-8,10-11,17,20,25H,6,9,12-16,19,21H2,(H,31,35)/b22-17+.
What are the key properties of 2-[3-[(E)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide?
2-[3-[(E)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 497.60 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]indol-1-yl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 5292420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).