4-[3-[(E)-2-cyano-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid

C22H23N3O4 — CID 126213646

IUPAC4-[3-[(E)-2-cyano-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
SMILESCc1cc(/C=C(\C#N)C(=O)NC[C@@H]2CCCO2)c(C)n1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H23N3O4/c1-14-10-17(11-18(12-23)21(26)24-13-20-4-3-9-29-20)15(2)25(14)19-7-5-16(6-8-19)22(27)28/h5-8,10-11,20H,3-4,9,13H2,1-2H3,(H,24,26)(H,27,28)/b18-11+/t20-/m0/s1
InChIKeyWTCDPHFSTRMBKT-OBXYEHHASA-N
MW393.44 g/mol
LogP2.99
Rot. Bonds6

About 4-[3-[(E)-2-cyano-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid

4-[3-[(E)-2-cyano-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (PubChem CID 126213646) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 4-[3-[(E)-2-cyano-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[(E)-2-cyano-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
PubChem CID126213646
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name4-[3-[(E)-2-cyano-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
SMILESCc1cc(/C=C(\C#N)C(=O)NC[C@@H]2CCCO2)c(C)n1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H23N3O4/c1-14-10-17(11-18(12-23)21(26)24-13-20-4-3-9-29-20)15(2)25(14)19-7-5-16(6-8-19)22(27)28/h5-8,10-11,20H,3-4,9,13H2,1-2H3,(H,24,26)(H,27,28)/b18-11+/t20-/m0/s1
InChIKeyWTCDPHFSTRMBKT-OBXYEHHASA-N
XLogP2.99
TPSA104.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', '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)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 5344688
(E)-2-cyano-3-(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 26476521
(E)-2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 2549927
2-cyano-3-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 5084689
(E)-2-cyano-3-[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 126210647
(E)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 40656190
4-[5-[(E)-2-cyano-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-enyl]furan-2-yl]benzoic acid
CID 1117814
(Z)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide
CID 2369962
4-[3-[(E)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 1269359
N'-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 94836663
4-[[4-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 40603710
(E)-3-(4-tert-butylphenyl)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 789332

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(E)-2-cyano-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
The IUPAC name of 4-[3-[(E)-2-cyano-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (CID 126213646) is 4-[3-[(E)-2-cyano-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-[(E)-2-cyano-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-[(E)-2-cyano-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is Cc1cc(/C=C(\C#N)C(=O)NC[C@@H]2CCCO2)c(C)n1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-[(E)-2-cyano-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
The InChIKey is WTCDPHFSTRMBKT-OBXYEHHASA-N. The full InChI is InChI=1S/C22H23N3O4/c1-14-10-17(11-18(12-23)21(26)24-13-20-4-3-9-29-20)15(2)25(14)19-7-5-16(6-8-19)22(27)28/h5-8,10-11,20H,3-4,9,13H2,1-2H3,(H,24,26)(H,27,28)/b18-11+/t20-/m0/s1.
What are the key properties of 4-[3-[(E)-2-cyano-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
4-[3-[(E)-2-cyano-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid has a molecular weight of 393.44 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(E)-2-cyano-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 126213646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).