[2-(2-methylpropylamino)-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate

C23H27N3O4 — CID 7225165

IUPAC[2-(2-methylpropylamino)-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
SMILESCOc1ccccc1-n1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)NCC(C)C)c1C
InChIInChI=1S/C23H27N3O4/c1-15(2)13-25-22(27)14-30-23(28)19(12-24)11-18-10-16(3)26(17(18)4)20-8-6-7-9-21(20)29-5/h6-11,15H,13-14H2,1-5H3,(H,25,27)/b19-11+
InChIKeyPKLRXGHTTCGHCX-YBFXNURJSA-N
MW409.49 g/mol
LogP3.33
Rot. Bonds8

About [2-(2-methylpropylamino)-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate

[2-(2-methylpropylamino)-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate (PubChem CID 7225165) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is [2-(2-methylpropylamino)-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-(2-methylpropylamino)-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
PubChem CID7225165
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name[2-(2-methylpropylamino)-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
SMILESCOc1ccccc1-n1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)NCC(C)C)c1C
InChIInChI=1S/C23H27N3O4/c1-15(2)13-25-22(27)14-30-23(28)19(12-24)11-18-10-16(3)26(17(18)4)20-8-6-7-9-21(20)29-5/h6-11,15H,13-14H2,1-5H3,(H,25,27)/b19-11+
InChIKeyPKLRXGHTTCGHCX-YBFXNURJSA-N
XLogP3.33
TPSA93.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 3471470
(4-cyanophenyl)methyl (E)-2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7225170
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7225168
[2-oxo-2-(propan-2-ylamino)ethyl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 40974025
[2-(ethylamino)-2-oxoethyl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 2486949
[2-(2-methoxyanilino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 7898263
[2-oxo-2-(2-phenylethylamino)ethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7915398
propan-2-yl (Z)-2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)prop-2-enoate
CID 2439637
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7538825
[2-(4-methoxyanilino)-2-oxoethyl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 40974067
2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[5-(2-methylpropylsulfonyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 171333033
(Z)-2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170912466

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate (CID 7225165) is [2-(2-methylpropylamino)-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate.
What is the SMILES notation for [2-(2-methylpropylamino)-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The canonical SMILES for [2-(2-methylpropylamino)-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate is COc1ccccc1-n1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)NCC(C)C)c1C.
What is the InChIKey of [2-(2-methylpropylamino)-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The InChIKey is PKLRXGHTTCGHCX-YBFXNURJSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-15(2)13-25-22(27)14-30-23(28)19(12-24)11-18-10-16(3)26(17(18)4)20-8-6-7-9-21(20)29-5/h6-11,15H,13-14H2,1-5H3,(H,25,27)/b19-11+.
What are the key properties of [2-(2-methylpropylamino)-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
[2-(2-methylpropylamino)-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate has a molecular weight of 409.49 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylamino)-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 7225165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).