methyl 5-[(4-hydroxyphenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate

C28H30N4O4 — CID 26223333

IUPACmethyl 5-[(4-hydroxyphenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)Cc2ccccc2)c2cc(NCc3ccc(O)cc3)cnc2n1CC(C)C
InChIInChI=1S/C28H30N4O4/c1-18(2)17-32-26(28(35)36-3)25(31-24(34)13-19-7-5-4-6-8-19)23-14-21(16-30-27(23)32)29-15-20-9-11-22(33)12-10-20/h4-12,14,16,18,29,33H,13,15,17H2,1-3H3,(H,31,34)
InChIKeyXAQBQVAFUXLGSF-UHFFFAOYSA-N
MW486.57 g/mol
LogP4.98
Rot. Bonds9

About methyl 5-[(4-hydroxyphenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-[(4-hydroxyphenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26223333) has the molecular formula C28H30N4O4 and a molecular weight of 486.57 g/mol. Its IUPAC name is methyl 5-[(4-hydroxyphenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-hydroxyphenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID26223333
Molecular FormulaC28H30N4O4
Molecular Weight486.57 g/mol
Exact Mass486.23
IUPAC Namemethyl 5-[(4-hydroxyphenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)Cc2ccccc2)c2cc(NCc3ccc(O)cc3)cnc2n1CC(C)C
InChIInChI=1S/C28H30N4O4/c1-18(2)17-32-26(28(35)36-3)25(31-24(34)13-19-7-5-4-6-8-19)23-14-21(16-30-27(23)32)29-15-20-9-11-22(33)12-10-20/h4-12,14,16,18,29,33H,13,15,17H2,1-3H3,(H,31,34)
InChIKeyXAQBQVAFUXLGSF-UHFFFAOYSA-N
XLogP4.98
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 5-[(4-hydroxyphenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate with MolForge

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Related Compounds

methyl 5-[(4-methoxycarbonylphenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26133169
methyl 5-[(2,4-difluorophenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26133039
methyl 5-(3-hydroxybutylamino)-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45161003
methyl 1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]-5-[(2,3,4-trimethoxyphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45160736
methyl 5-[(2-fluoro-5-methoxyphenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26134772
methyl 1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]-5-[[(2R)-1-pyridin-3-ylpropan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26233857
methyl 5-[(3,4-dimethoxyphenyl)methylamino]-1-(2-methoxyethyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45161259
methyl 1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)-5-[(4-propan-2-yloxyphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45159891
methyl 3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)-5-[(4-propan-2-ylphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26220990
methyl 1-(2-methoxyethyl)-3-(3-methylbutanoylamino)-5-[(4-methylphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26223901
methyl 1-(2-methoxyethyl)-5-[(4-methoxyphenyl)methylamino]-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26135170
methyl 5-[(3-chlorophenyl)methylamino]-3-(furan-3-carbonylamino)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26143152

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-hydroxyphenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[(4-hydroxyphenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26223333) is methyl 5-[(4-hydroxyphenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[(4-hydroxyphenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[(4-hydroxyphenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(=O)Cc2ccccc2)c2cc(NCc3ccc(O)cc3)cnc2n1CC(C)C.
What is the InChIKey of methyl 5-[(4-hydroxyphenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is XAQBQVAFUXLGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4/c1-18(2)17-32-26(28(35)36-3)25(31-24(34)13-19-7-5-4-6-8-19)23-14-21(16-30-27(23)32)29-15-20-9-11-22(33)12-10-20/h4-12,14,16,18,29,33H,13,15,17H2,1-3H3,(H,31,34).
What are the key properties of methyl 5-[(4-hydroxyphenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-[(4-hydroxyphenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 486.57 g/mol, XLogP of 4.98, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-hydroxyphenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26223333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).