ethyl 4-[[(4-cyanobenzoyl)-(furan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C23H23N3O4 — CID 46359313

IUPACethyl 4-[[(4-cyanobenzoyl)-(furan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CN(Cc2ccco2)C(=O)c2ccc(C#N)cc2)c1C
InChIInChI=1S/C23H23N3O4/c1-4-29-23(28)21-15(2)20(16(3)25-21)14-26(13-19-6-5-11-30-19)22(27)18-9-7-17(12-24)8-10-18/h5-11,25H,4,13-14H2,1-3H3
InChIKeyPQEBVVSQKZMHJV-UHFFFAOYSA-N
MW405.45 g/mol
LogP4.12
Rot. Bonds7

About ethyl 4-[[(4-cyanobenzoyl)-(furan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[[(4-cyanobenzoyl)-(furan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 46359313) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is ethyl 4-[[(4-cyanobenzoyl)-(furan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(4-cyanobenzoyl)-(furan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID46359313
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Nameethyl 4-[[(4-cyanobenzoyl)-(furan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CN(Cc2ccco2)C(=O)c2ccc(C#N)cc2)c1C
InChIInChI=1S/C23H23N3O4/c1-4-29-23(28)21-15(2)20(16(3)25-21)14-26(13-19-6-5-11-30-19)22(27)18-9-7-17(12-24)8-10-18/h5-11,25H,4,13-14H2,1-3H3
InChIKeyPQEBVVSQKZMHJV-UHFFFAOYSA-N
XLogP4.12
TPSA99.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[(4-cyanobenzoyl)-(furan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

ethyl 4-[[furan-2-ylmethyl-(2-phenylacetyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 22581978
ethyl 4-[2-[benzoyl(furan-2-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42671101
N-benzyl-4-cyano-N-(furan-2-ylmethyl)benzamide
CID 37429743
ethyl 4-[2-[furan-2-carbonyl(furan-2-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42821194
ethyl 4-[[(4-ethoxyphenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091913
ethyl 4-[[(4-methoxybenzoyl)-[(4-methoxyphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091572
ethyl 4-[[furan-2-ylmethyl-[(3-methoxyphenyl)carbamoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091802
ethyl 4-[[(4-bromophenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091915
ethyl 5-[furan-2-ylmethyl-[(2-hydroxyphenyl)methyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 78798734
ethyl 4-[(2R)-2-[benzoyl(furan-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141804
ethyl 4-[[1,3-benzodioxol-5-ylmethyl-(4-ethoxybenzoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091701
ethyl 4-[[(4-ethoxybenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 92730247

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(4-cyanobenzoyl)-(furan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[[(4-cyanobenzoyl)-(furan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 46359313) is ethyl 4-[[(4-cyanobenzoyl)-(furan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[[(4-cyanobenzoyl)-(furan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[[(4-cyanobenzoyl)-(furan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(CN(Cc2ccco2)C(=O)c2ccc(C#N)cc2)c1C.
What is the InChIKey of ethyl 4-[[(4-cyanobenzoyl)-(furan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is PQEBVVSQKZMHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-4-29-23(28)21-15(2)20(16(3)25-21)14-26(13-19-6-5-11-30-19)22(27)18-9-7-17(12-24)8-10-18/h5-11,25H,4,13-14H2,1-3H3.
What are the key properties of ethyl 4-[[(4-cyanobenzoyl)-(furan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[[(4-cyanobenzoyl)-(furan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 405.45 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(4-cyanobenzoyl)-(furan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 46359313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).