methyl 5-formyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 5-[2-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

C35H26F3N5O6 — CID 158964145

IUPACmethyl 5-formyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 5-[2-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(C=Cc3cccc(C(=O)Nc4cccc(C(F)(F)F)c4)c3)cnc2[nH]1.COC(=O)c1cc2cc(C=O)cnc2[nH]1
InChIInChI=1S/C25H18F3N3O3.C10H8N2O3/c1-34-24(33)21-12-18-11-16(14-29-22(18)31-21)9-8-15-4-2-5-17(10-15)23(32)30-20-7-3-6-19(13-20)25(26,27)28;1-15-10(14)8-3-7-2-6(5-13)4-11-9(7)12-8/h2-14H,1H3,(H,29,31)(H,30,32);2-5H,1H3,(H,11,12)
InChIKeyJMZGFFBWPVINDD-UHFFFAOYSA-N
MW669.62 g/mol
LogP6.95
Rot. Bonds7

About methyl 5-formyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 5-[2-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-formyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 5-[2-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 158964145) has the molecular formula C35H26F3N5O6 and a molecular weight of 669.62 g/mol. Its IUPAC name is methyl 5-formyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 5-[2-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-formyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 5-[2-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID158964145
Molecular FormulaC35H26F3N5O6
Molecular Weight669.62 g/mol
Exact Mass669.18
IUPAC Namemethyl 5-formyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 5-[2-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(C=Cc3cccc(C(=O)Nc4cccc(C(F)(F)F)c4)c3)cnc2[nH]1.COC(=O)c1cc2cc(C=O)cnc2[nH]1
InChIInChI=1S/C25H18F3N3O3.C10H8N2O3/c1-34-24(33)21-12-18-11-16(14-29-22(18)31-21)9-8-15-4-2-5-17(10-15)23(32)30-20-7-3-6-19(13-20)25(26,27)28;1-15-10(14)8-3-7-2-6(5-13)4-11-9(7)12-8/h2-14H,1H3,(H,29,31)(H,30,32);2-5H,1H3,(H,11,12)
InChIKeyJMZGFFBWPVINDD-UHFFFAOYSA-N
XLogP6.95
TPSA156.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.62
LogP ≤ 56.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 5-formyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 5-[2-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate with MolForge

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Related Compounds

methyl 5-[2-(5-benzamido-2-methylphenyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 118558247
methyl 5-[2-[3-[[2-[3-(trifluoromethyl)phenyl]ethanethioyl]amino]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 118558242
N-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 90269494
methyl 5-[2-[3-[[2-sulfanyl-2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 118558243
3-acetamido-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 46513424
3,4-dimethoxy-N-[3-(trifluoromethyl)phenyl]benzamide
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CID 2359720
3-[(4-acetamidobenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 46513546
methyl 3-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 5-formyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 5-[2-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-formyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 5-[2-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 158964145) is methyl 5-formyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 5-[2-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-formyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 5-[2-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-formyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 5-[2-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1cc2cc(C=Cc3cccc(C(=O)Nc4cccc(C(F)(F)F)c4)c3)cnc2[nH]1.COC(=O)c1cc2cc(C=O)cnc2[nH]1.
What is the InChIKey of methyl 5-formyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 5-[2-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is JMZGFFBWPVINDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N3O3.C10H8N2O3/c1-34-24(33)21-12-18-11-16(14-29-22(18)31-21)9-8-15-4-2-5-17(10-15)23(32)30-20-7-3-6-19(13-20)25(26,27)28;1-15-10(14)8-3-7-2-6(5-13)4-11-9(7)12-8/h2-14H,1H3,(H,29,31)(H,30,32);2-5H,1H3,(H,11,12).
What are the key properties of methyl 5-formyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 5-[2-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-formyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 5-[2-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 669.62 g/mol, XLogP of 6.95, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-formyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 5-[2-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 158964145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).