N-[(E)-3-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]prop-2-enyl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide

C29H22F3N5O3 — CID 59362654

IUPACN-[(E)-3-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]prop-2-enyl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide
SMILESCn1ccnc1/C=C1/C(=O)Nc2cc(/C=C/CNC(=O)c3cccn(Cc4cc(F)c(F)c(F)c4)c3=O)ccc21
InChIInChI=1S/C29H22F3N5O3/c1-36-11-9-33-25(36)15-21-19-7-6-17(14-24(19)35-28(21)39)4-2-8-34-27(38)20-5-3-10-37(29(20)40)16-18-12-22(30)26(32)23(31)13-18/h2-7,9-15H,8,16H2,1H3,(H,34,38)(H,35,39)/b4-2+,21-15+
InChIKeySQCIOECEGPSPSJ-PIRVFPESSA-N
MW545.52 g/mol
LogP3.98
Rot. Bonds7

About N-[(E)-3-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]prop-2-enyl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide

N-[(E)-3-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]prop-2-enyl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide (PubChem CID 59362654) has the molecular formula C29H22F3N5O3 and a molecular weight of 545.52 g/mol. Its IUPAC name is N-[(E)-3-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]prop-2-enyl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-3-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]prop-2-enyl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide
PubChem CID59362654
Molecular FormulaC29H22F3N5O3
Molecular Weight545.52 g/mol
Exact Mass545.17
IUPAC NameN-[(E)-3-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]prop-2-enyl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide
SMILESCn1ccnc1/C=C1/C(=O)Nc2cc(/C=C/CNC(=O)c3cccn(Cc4cc(F)c(F)c(F)c4)c3=O)ccc21
InChIInChI=1S/C29H22F3N5O3/c1-36-11-9-33-25(36)15-21-19-7-6-17(14-24(19)35-28(21)39)4-2-8-34-27(38)20-5-3-10-37(29(20)40)16-18-12-22(30)26(32)23(31)13-18/h2-7,9-15H,8,16H2,1H3,(H,34,38)(H,35,39)/b4-2+,21-15+
InChIKeySQCIOECEGPSPSJ-PIRVFPESSA-N
XLogP3.98
TPSA98.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.52
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]prop-2-enyl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide?
The IUPAC name of N-[(E)-3-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]prop-2-enyl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide (CID 59362654) is N-[(E)-3-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]prop-2-enyl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(E)-3-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]prop-2-enyl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(E)-3-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]prop-2-enyl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide is Cn1ccnc1/C=C1/C(=O)Nc2cc(/C=C/CNC(=O)c3cccn(Cc4cc(F)c(F)c(F)c4)c3=O)ccc21.
What is the InChIKey of N-[(E)-3-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]prop-2-enyl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide?
The InChIKey is SQCIOECEGPSPSJ-PIRVFPESSA-N. The full InChI is InChI=1S/C29H22F3N5O3/c1-36-11-9-33-25(36)15-21-19-7-6-17(14-24(19)35-28(21)39)4-2-8-34-27(38)20-5-3-10-37(29(20)40)16-18-12-22(30)26(32)23(31)13-18/h2-7,9-15H,8,16H2,1H3,(H,34,38)(H,35,39)/b4-2+,21-15+.
What are the key properties of N-[(E)-3-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]prop-2-enyl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide?
N-[(E)-3-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]prop-2-enyl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide has a molecular weight of 545.52 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]prop-2-enyl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 59362654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).