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

C17H18N4O2 — CID 90258546

IUPACmethyl 5-[(5-amino-2-methylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(NCc3cc(N)ccc3C)cnc2[nH]1
InChIInChI=1S/C17H18N4O2/c1-10-3-4-13(18)5-12(10)8-19-14-6-11-7-15(17(22)23-2)21-16(11)20-9-14/h3-7,9,19H,8,18H2,1-2H3,(H,20,21)
InChIKeyUIOGLLXXNYGBLU-UHFFFAOYSA-N
MW310.36 g/mol
LogP2.85
Rot. Bonds4

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

methyl 5-[(5-amino-2-methylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 90258546) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is methyl 5-[(5-amino-2-methylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(5-amino-2-methylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID90258546
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Namemethyl 5-[(5-amino-2-methylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(NCc3cc(N)ccc3C)cnc2[nH]1
InChIInChI=1S/C17H18N4O2/c1-10-3-4-13(18)5-12(10)8-19-14-6-11-7-15(17(22)23-2)21-16(11)20-9-14/h3-7,9,19H,8,18H2,1-2H3,(H,20,21)
InChIKeyUIOGLLXXNYGBLU-UHFFFAOYSA-N
XLogP2.85
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(5-amino-2-methylphenyl)methylamino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 118646774
methyl 5-[(2-methyl-5-sulfamoylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 141408836
(5-amino-2-methylphenyl)methyl-(2-methoxycarbonyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-dioxidoazanium
CID 90258888
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
methyl 5-[[2-methyl-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 76902895
methyl 5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzenecarbothioyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 76901553
N-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-methylphenyl]pyrimidine-4-carboxamide
CID 76901364
methyl 5-[[3-(benzamidomethyl)phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 90258756
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
N-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-methylphenyl]-3-(fluoromethoxy)benzamide
CID 90269490
N-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 90269494
methyl 5-[2-(5-benzamido-2-methylphenyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 118558247

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(5-amino-2-methylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[(5-amino-2-methylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 90258546) is methyl 5-[(5-amino-2-methylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[(5-amino-2-methylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[(5-amino-2-methylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1cc2cc(NCc3cc(N)ccc3C)cnc2[nH]1.
What is the InChIKey of methyl 5-[(5-amino-2-methylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is UIOGLLXXNYGBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-10-3-4-13(18)5-12(10)8-19-14-6-11-7-15(17(22)23-2)21-16(11)20-9-14/h3-7,9,19H,8,18H2,1-2H3,(H,20,21).
What are the key properties of methyl 5-[(5-amino-2-methylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-[(5-amino-2-methylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 310.36 g/mol, XLogP of 2.85, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(5-amino-2-methylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 90258546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).