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

C25H32N4O4 — CID 45161003

IUPACmethyl 5-(3-hydroxybutylamino)-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)Cc2ccccc2)c2cc(NCCC(C)O)cnc2n1CC(C)C
InChIInChI=1S/C25H32N4O4/c1-16(2)15-29-23(25(32)33-4)22(28-21(31)12-18-8-6-5-7-9-18)20-13-19(14-27-24(20)29)26-11-10-17(3)30/h5-9,13-14,16-17,26,30H,10-12,15H2,1-4H3,(H,28,31)
InChIKeyFKUAYKOYWWLEIT-UHFFFAOYSA-N
MW452.56 g/mol
LogP3.84
Rot. Bonds10

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

methyl 5-(3-hydroxybutylamino)-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 45161003) has the molecular formula C25H32N4O4 and a molecular weight of 452.56 g/mol. Its IUPAC name is methyl 5-(3-hydroxybutylamino)-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3-hydroxybutylamino)-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID45161003
Molecular FormulaC25H32N4O4
Molecular Weight452.56 g/mol
Exact Mass452.24
IUPAC Namemethyl 5-(3-hydroxybutylamino)-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)Cc2ccccc2)c2cc(NCCC(C)O)cnc2n1CC(C)C
InChIInChI=1S/C25H32N4O4/c1-16(2)15-29-23(25(32)33-4)22(28-21(31)12-18-8-6-5-7-9-18)20-13-19(14-27-24(20)29)26-11-10-17(3)30/h5-9,13-14,16-17,26,30H,10-12,15H2,1-4H3,(H,28,31)
InChIKeyFKUAYKOYWWLEIT-UHFFFAOYSA-N
XLogP3.84
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 5-(3-hydroxybutylamino)-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-hydroxyphenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26223333
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 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 3-(furan-3-carbonylamino)-1-(2-methylpropyl)-5-[[(2S)-4-phenylbutan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26139888
methyl 3-[(2-methoxyacetyl)amino]-1-methyl-5-(2-phenylethylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 29150394
methyl 1-benzyl-5-(2-methylpropylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26140596
methyl 3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)-5-[(4-propan-2-ylphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26220990
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-(3-hydroxybutylamino)-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-(3-hydroxybutylamino)-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 45161003) is methyl 5-(3-hydroxybutylamino)-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-(3-hydroxybutylamino)-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-(3-hydroxybutylamino)-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(=O)Cc2ccccc2)c2cc(NCCC(C)O)cnc2n1CC(C)C.
What is the InChIKey of methyl 5-(3-hydroxybutylamino)-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is FKUAYKOYWWLEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4/c1-16(2)15-29-23(25(32)33-4)22(28-21(31)12-18-8-6-5-7-9-18)20-13-19(14-27-24(20)29)26-11-10-17(3)30/h5-9,13-14,16-17,26,30H,10-12,15H2,1-4H3,(H,28,31).
What are the key properties of methyl 5-(3-hydroxybutylamino)-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-(3-hydroxybutylamino)-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 452.56 g/mol, XLogP of 3.84, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-hydroxybutylamino)-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45161003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).