methyl 4-[3-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate

C28H29N3O3 — CID 126240380

IUPACmethyl 4-[3-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(/C=C(/C#N)C(=O)NCCCc3ccccc3)c2C)c(C)c1
InChIInChI=1S/C28H29N3O3/c1-19-15-23(28(33)34-4)12-13-26(19)31-20(2)16-24(21(31)3)17-25(18-29)27(32)30-14-8-11-22-9-6-5-7-10-22/h5-7,9-10,12-13,15-17H,8,11,14H2,1-4H3,(H,30,32)/b25-17-
InChIKeyNCHBMRMIECPDKL-UQQQWYQISA-N
MW455.56 g/mol
LogP4.85
Rot. Bonds8

About methyl 4-[3-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate

methyl 4-[3-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate (PubChem CID 126240380) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is methyl 4-[3-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[3-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate
PubChem CID126240380
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Namemethyl 4-[3-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(/C=C(/C#N)C(=O)NCCCc3ccccc3)c2C)c(C)c1
InChIInChI=1S/C28H29N3O3/c1-19-15-23(28(33)34-4)12-13-26(19)31-20(2)16-24(21(31)3)17-25(18-29)27(32)30-14-8-11-22-9-6-5-7-10-22/h5-7,9-10,12-13,15-17H,8,11,14H2,1-4H3,(H,30,32)/b25-17-
InChIKeyNCHBMRMIECPDKL-UQQQWYQISA-N
XLogP4.85
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide
CID 126227234
(E)-2-cyano-3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide
CID 126227001
(Z)-2-cyano-3-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide
CID 126243438
4-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid
CID 1363712
4-[3-[(E)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid
CID 21215975
(Z)-2-cyano-3-(2-methoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126244030
(Z)-3-[1-[4-[(2-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126249059
4-[3-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid
CID 1268964
(Z)-2-cyano-3-[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide
CID 126236406
(Z)-2-cyano-3-[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide
CID 126239447
methyl 4-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1352221
methyl 3-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1351547

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate?
The IUPAC name of methyl 4-[3-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate (CID 126240380) is methyl 4-[3-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[3-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate?
The canonical SMILES for methyl 4-[3-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate is COC(=O)c1ccc(-n2c(C)cc(/C=C(/C#N)C(=O)NCCCc3ccccc3)c2C)c(C)c1.
What is the InChIKey of methyl 4-[3-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate?
The InChIKey is NCHBMRMIECPDKL-UQQQWYQISA-N. The full InChI is InChI=1S/C28H29N3O3/c1-19-15-23(28(33)34-4)12-13-26(19)31-20(2)16-24(21(31)3)17-25(18-29)27(32)30-14-8-11-22-9-6-5-7-10-22/h5-7,9-10,12-13,15-17H,8,11,14H2,1-4H3,(H,30,32)/b25-17-.
What are the key properties of methyl 4-[3-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate?
methyl 4-[3-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate has a molecular weight of 455.56 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate is sourced from PubChem (CID 126240380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).