methyl 5-[2-(5-benzamido-2-methylphenyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

C25H21N3O3 — CID 118558247

IUPACmethyl 5-[2-(5-benzamido-2-methylphenyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(C=Cc3cc(NC(=O)c4ccccc4)ccc3C)cnc2[nH]1
InChIInChI=1S/C25H21N3O3/c1-16-8-11-21(27-24(29)18-6-4-3-5-7-18)13-19(16)10-9-17-12-20-14-22(25(30)31-2)28-23(20)26-15-17/h3-15H,1-2H3,(H,26,28)(H,27,29)
InChIKeyGIQMXAXDZBLVGY-UHFFFAOYSA-N
MW411.46 g/mol
LogP5.08
Rot. Bonds5

About methyl 5-[2-(5-benzamido-2-methylphenyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-[2-(5-benzamido-2-methylphenyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 118558247) has the molecular formula C25H21N3O3 and a molecular weight of 411.46 g/mol. Its IUPAC name is methyl 5-[2-(5-benzamido-2-methylphenyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(5-benzamido-2-methylphenyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID118558247
Molecular FormulaC25H21N3O3
Molecular Weight411.46 g/mol
Exact Mass411.16
IUPAC Namemethyl 5-[2-(5-benzamido-2-methylphenyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(C=Cc3cc(NC(=O)c4ccccc4)ccc3C)cnc2[nH]1
InChIInChI=1S/C25H21N3O3/c1-16-8-11-21(27-24(29)18-6-4-3-5-7-18)13-19(16)10-9-17-12-20-14-22(25(30)31-2)28-23(20)26-15-17/h3-15H,1-2H3,(H,26,28)(H,27,29)
InChIKeyGIQMXAXDZBLVGY-UHFFFAOYSA-N
XLogP5.08
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.46
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[[[5-[[4-(dimethylamino)benzoyl]amino]-2-methylbenzoyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 76901936
methyl 5-[[3-(benzamidomethyl)phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 90258756
3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[(E)-2-(7-oxo-8H-1,8-naphthyridin-3-yl)ethenyl]phenyl]-5-(trifluoromethyl)benzamide
CID 118567515
methyl 5-[(5-amino-2-methylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 90258546
methyl 5-[[2-methyl-5-[(5-methylcyclohexa-1,5-diene-1-carbonyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 144657291
N-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-methylphenyl]-3-(fluoromethoxy)benzamide
CID 90269490
(5-amino-2-methylphenyl)methyl-(2-methoxycarbonyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-dioxidoazanium
CID 90258888
4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(E)-2-(7-oxo-8H-1,8-naphthyridin-3-yl)ethenyl]benzamide;4-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-(7-oxo-8H-1,8-naphthyridin-3-yl)ethynyl]benzamide;3-methyl-N-[4-methyl-3-[2-(7-oxo-8H-1,8-naphthyridin-3-yl)ethynyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 157228340
N-(3,4-dimethylphenyl)-4-[(2-methoxyphenoxy)methyl]benzamide
CID 126186357
methyl 5-[[5-[[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 76900809
methyl 5-[[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 90269601
methyl 6-[(3,4-dimethylphenyl)carbamoyl]pyridine-3-carboxylate
CID 31695014

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(5-benzamido-2-methylphenyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[2-(5-benzamido-2-methylphenyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 118558247) is methyl 5-[2-(5-benzamido-2-methylphenyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[2-(5-benzamido-2-methylphenyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[2-(5-benzamido-2-methylphenyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1cc2cc(C=Cc3cc(NC(=O)c4ccccc4)ccc3C)cnc2[nH]1.
What is the InChIKey of methyl 5-[2-(5-benzamido-2-methylphenyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is GIQMXAXDZBLVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3/c1-16-8-11-21(27-24(29)18-6-4-3-5-7-18)13-19(16)10-9-17-12-20-14-22(25(30)31-2)28-23(20)26-15-17/h3-15H,1-2H3,(H,26,28)(H,27,29).
What are the key properties of methyl 5-[2-(5-benzamido-2-methylphenyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-[2-(5-benzamido-2-methylphenyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 411.46 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(5-benzamido-2-methylphenyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 118558247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).