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

C30H32N4O5 — CID 26133169

IUPACmethyl 5-[(4-methoxycarbonylphenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(CNc2cnc3c(c2)c(NC(=O)Cc2ccccc2)c(C(=O)OC)n3CC(C)C)cc1
InChIInChI=1S/C30H32N4O5/c1-19(2)18-34-27(30(37)39-4)26(33-25(35)14-20-8-6-5-7-9-20)24-15-23(17-32-28(24)34)31-16-21-10-12-22(13-11-21)29(36)38-3/h5-13,15,17,19,31H,14,16,18H2,1-4H3,(H,33,35)
InChIKeyDDIPCECPNSAGTM-UHFFFAOYSA-N
MW528.61 g/mol
LogP5.06
Rot. Bonds10

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

methyl 5-[(4-methoxycarbonylphenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26133169) has the molecular formula C30H32N4O5 and a molecular weight of 528.61 g/mol. Its IUPAC name is methyl 5-[(4-methoxycarbonylphenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-methoxycarbonylphenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID26133169
Molecular FormulaC30H32N4O5
Molecular Weight528.61 g/mol
Exact Mass528.24
IUPAC Namemethyl 5-[(4-methoxycarbonylphenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(CNc2cnc3c(c2)c(NC(=O)Cc2ccccc2)c(C(=O)OC)n3CC(C)C)cc1
InChIInChI=1S/C30H32N4O5/c1-19(2)18-34-27(30(37)39-4)26(33-25(35)14-20-8-6-5-7-9-20)24-15-23(17-32-28(24)34)31-16-21-10-12-22(13-11-21)29(36)38-3/h5-13,15,17,19,31H,14,16,18H2,1-4H3,(H,33,35)
InChIKeyDDIPCECPNSAGTM-UHFFFAOYSA-N
XLogP5.06
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.61
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 5-[(4-methoxycarbonylphenyl)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-hydroxyphenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26223333
methyl 5-(3-hydroxybutylamino)-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45161003
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 1-benzyl-5-[(4-methoxycarbonylphenyl)methylamino]-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45159063
methyl 1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)-5-[(4-propan-2-yloxyphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45159891
methyl 1-(2-methoxyethyl)-3-(3-methylbutanoylamino)-5-[(4-methylphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26223901
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-[(4-methoxycarbonylphenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[(4-methoxycarbonylphenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26133169) is methyl 5-[(4-methoxycarbonylphenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[(4-methoxycarbonylphenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[(4-methoxycarbonylphenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1ccc(CNc2cnc3c(c2)c(NC(=O)Cc2ccccc2)c(C(=O)OC)n3CC(C)C)cc1.
What is the InChIKey of methyl 5-[(4-methoxycarbonylphenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is DDIPCECPNSAGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O5/c1-19(2)18-34-27(30(37)39-4)26(33-25(35)14-20-8-6-5-7-9-20)24-15-23(17-32-28(24)34)31-16-21-10-12-22(13-11-21)29(36)38-3/h5-13,15,17,19,31H,14,16,18H2,1-4H3,(H,33,35).
What are the key properties of methyl 5-[(4-methoxycarbonylphenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-[(4-methoxycarbonylphenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 528.61 g/mol, XLogP of 5.06, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-methoxycarbonylphenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26133169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).