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

C18H18N4O4 — CID 118760084

IUPACmethyl 5-amino-1-methyl-3-[(2-phenoxyacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)COc2ccccc2)c2cc(N)cnc2n1C
InChIInChI=1S/C18H18N4O4/c1-22-16(18(24)25-2)15(13-8-11(19)9-20-17(13)22)21-14(23)10-26-12-6-4-3-5-7-12/h3-9H,10,19H2,1-2H3,(H,21,23)
InChIKeyAYMJHPXMFNMUFS-UHFFFAOYSA-N
MW354.37 g/mol
LogP1.96
Rot. Bonds5

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

methyl 5-amino-1-methyl-3-[(2-phenoxyacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 118760084) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is methyl 5-amino-1-methyl-3-[(2-phenoxyacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-methyl-3-[(2-phenoxyacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID118760084
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Namemethyl 5-amino-1-methyl-3-[(2-phenoxyacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)COc2ccccc2)c2cc(N)cnc2n1C
InChIInChI=1S/C18H18N4O4/c1-22-16(18(24)25-2)15(13-8-11(19)9-20-17(13)22)21-14(23)10-26-12-6-4-3-5-7-12/h3-9H,10,19H2,1-2H3,(H,21,23)
InChIKeyAYMJHPXMFNMUFS-UHFFFAOYSA-N
XLogP1.96
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5-amino-3-(oxolane-3-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 118759041
methyl 5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]-1-methyl-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26142125
methyl 5-[(3,4-dimethoxyphenyl)methylamino]-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45160946
N-(5-amino-2-methylphenyl)-2-phenoxyacetamide
CID 16794397
methyl 5-[(2,6-difluorophenyl)methylamino]-3-[(4-methoxybenzoyl)amino]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
CID 26225273
methyl 4-[[2-(4-chlorophenoxy)acetyl]amino]-1,3-dimethylpyrazole-5-carboxylate
CID 95748765
methyl 5-(cycloheptylamino)-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26223868
methyl 5-(4-hydroxybutan-2-ylamino)-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45164273
methyl 5-[[(2S)-4-hydroxybutan-2-yl]amino]-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26229613
N-[4-(carbamothioylamino)phenyl]-2-phenoxyacetamide
CID 169359471
methyl 1-(2-methoxyethyl)-5-[(4-methoxyphenyl)methylamino]-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26135170
N-(2-amino-4,5-dimethylphenyl)-2-phenoxyacetamide
CID 62100305

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-methyl-3-[(2-phenoxyacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-amino-1-methyl-3-[(2-phenoxyacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 118760084) is methyl 5-amino-1-methyl-3-[(2-phenoxyacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-amino-1-methyl-3-[(2-phenoxyacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-amino-1-methyl-3-[(2-phenoxyacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(=O)COc2ccccc2)c2cc(N)cnc2n1C.
What is the InChIKey of methyl 5-amino-1-methyl-3-[(2-phenoxyacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is AYMJHPXMFNMUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-22-16(18(24)25-2)15(13-8-11(19)9-20-17(13)22)21-14(23)10-26-12-6-4-3-5-7-12/h3-9H,10,19H2,1-2H3,(H,21,23).
What are the key properties of methyl 5-amino-1-methyl-3-[(2-phenoxyacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-amino-1-methyl-3-[(2-phenoxyacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 354.37 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-methyl-3-[(2-phenoxyacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 118760084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).