ethyl (3Z)-4-amino-1-[(3-fluoro-4-methoxyphenyl)methyl]-6-methyl-2-oxo-3-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-b]pyridine-5-carboxylate

C24H23FN4O4 — CID 155815054

IUPACethyl (3Z)-4-amino-1-[(3-fluoro-4-methoxyphenyl)methyl]-6-methyl-2-oxo-3-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc2c(c1N)/C(=C/c1ccc[nH]1)C(=O)N2Cc1ccc(OC)c(F)c1
InChIInChI=1S/C24H23FN4O4/c1-4-33-24(31)19-13(2)28-22-20(21(19)26)16(11-15-6-5-9-27-15)23(30)29(22)12-14-7-8-18(32-3)17(25)10-14/h5-11,27H,4,12H2,1-3H3,(H2,26,28)/b16-11-
InChIKeyGVMZGOSYTCYKCZ-WJDWOHSUSA-N
MW450.47 g/mol
LogP3.71
Rot. Bonds6

About ethyl (3Z)-4-amino-1-[(3-fluoro-4-methoxyphenyl)methyl]-6-methyl-2-oxo-3-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-b]pyridine-5-carboxylate

ethyl (3Z)-4-amino-1-[(3-fluoro-4-methoxyphenyl)methyl]-6-methyl-2-oxo-3-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 155815054) has the molecular formula C24H23FN4O4 and a molecular weight of 450.47 g/mol. Its IUPAC name is ethyl (3Z)-4-amino-1-[(3-fluoro-4-methoxyphenyl)methyl]-6-methyl-2-oxo-3-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl (3Z)-4-amino-1-[(3-fluoro-4-methoxyphenyl)methyl]-6-methyl-2-oxo-3-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID155815054
Molecular FormulaC24H23FN4O4
Molecular Weight450.47 g/mol
Exact Mass450.17
IUPAC Nameethyl (3Z)-4-amino-1-[(3-fluoro-4-methoxyphenyl)methyl]-6-methyl-2-oxo-3-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc2c(c1N)/C(=C/c1ccc[nH]1)C(=O)N2Cc1ccc(OC)c(F)c1
InChIInChI=1S/C24H23FN4O4/c1-4-33-24(31)19-13(2)28-22-20(21(19)26)16(11-15-6-5-9-27-15)23(30)29(22)12-14-7-8-18(32-3)17(25)10-14/h5-11,27H,4,12H2,1-3H3,(H2,26,28)/b16-11-
InChIKeyGVMZGOSYTCYKCZ-WJDWOHSUSA-N
XLogP3.71
TPSA110.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (3Z)-4-amino-1-[(3-fluoro-4-methoxyphenyl)methyl]-6-methyl-2-oxo-3-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-b]pyridine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3Z)-4-amino-1-[(3-fluoro-4-methoxyphenyl)methyl]-6-methyl-2-oxo-3-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethyl (3Z)-4-amino-1-[(3-fluoro-4-methoxyphenyl)methyl]-6-methyl-2-oxo-3-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-b]pyridine-5-carboxylate (CID 155815054) is ethyl (3Z)-4-amino-1-[(3-fluoro-4-methoxyphenyl)methyl]-6-methyl-2-oxo-3-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl (3Z)-4-amino-1-[(3-fluoro-4-methoxyphenyl)methyl]-6-methyl-2-oxo-3-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl (3Z)-4-amino-1-[(3-fluoro-4-methoxyphenyl)methyl]-6-methyl-2-oxo-3-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1c(C)nc2c(c1N)/C(=C/c1ccc[nH]1)C(=O)N2Cc1ccc(OC)c(F)c1.
What is the InChIKey of ethyl (3Z)-4-amino-1-[(3-fluoro-4-methoxyphenyl)methyl]-6-methyl-2-oxo-3-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is GVMZGOSYTCYKCZ-WJDWOHSUSA-N. The full InChI is InChI=1S/C24H23FN4O4/c1-4-33-24(31)19-13(2)28-22-20(21(19)26)16(11-15-6-5-9-27-15)23(30)29(22)12-14-7-8-18(32-3)17(25)10-14/h5-11,27H,4,12H2,1-3H3,(H2,26,28)/b16-11-.
What are the key properties of ethyl (3Z)-4-amino-1-[(3-fluoro-4-methoxyphenyl)methyl]-6-methyl-2-oxo-3-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-b]pyridine-5-carboxylate?
ethyl (3Z)-4-amino-1-[(3-fluoro-4-methoxyphenyl)methyl]-6-methyl-2-oxo-3-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 450.47 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3Z)-4-amino-1-[(3-fluoro-4-methoxyphenyl)methyl]-6-methyl-2-oxo-3-(1H-pyrrol-2-ylmethylidene)pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 155815054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).