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

C31H36N4O6 — CID 45160736

IUPACmethyl 1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]-5-[(2,3,4-trimethoxyphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)Cc2ccccc2)c2cc(NCc3ccc(OC)c(OC)c3OC)cnc2n1CC(C)C
InChIInChI=1S/C31H36N4O6/c1-19(2)18-35-27(31(37)41-6)26(34-25(36)14-20-10-8-7-9-11-20)23-15-22(17-33-30(23)35)32-16-21-12-13-24(38-3)29(40-5)28(21)39-4/h7-13,15,17,19,32H,14,16,18H2,1-6H3,(H,34,36)
InChIKeyQFQPFXWZEIVMAC-UHFFFAOYSA-N
MW560.65 g/mol
LogP5.30
Rot. Bonds12

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

methyl 1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]-5-[(2,3,4-trimethoxyphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 45160736) has the molecular formula C31H36N4O6 and a molecular weight of 560.65 g/mol. Its IUPAC name is methyl 1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]-5-[(2,3,4-trimethoxyphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]-5-[(2,3,4-trimethoxyphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID45160736
Molecular FormulaC31H36N4O6
Molecular Weight560.65 g/mol
Exact Mass560.26
IUPAC Namemethyl 1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]-5-[(2,3,4-trimethoxyphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)Cc2ccccc2)c2cc(NCc3ccc(OC)c(OC)c3OC)cnc2n1CC(C)C
InChIInChI=1S/C31H36N4O6/c1-19(2)18-35-27(31(37)41-6)26(34-25(36)14-20-10-8-7-9-11-20)23-15-22(17-33-30(23)35)32-16-21-12-13-24(38-3)29(40-5)28(21)39-4/h7-13,15,17,19,32H,14,16,18H2,1-6H3,(H,34,36)
InChIKeyQFQPFXWZEIVMAC-UHFFFAOYSA-N
XLogP5.30
TPSA112.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.65
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 5-[(2,4-difluorophenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26133039
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-fluoro-5-methoxyphenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26134772
methyl 5-(3-hydroxybutylamino)-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45161003
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-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]-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45160946
methyl 1-(2-methoxyethyl)-3-(3-methylbutanoylamino)-5-[(4-methylphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26223901
methyl 5-[(3-chlorophenyl)methylamino]-3-(furan-3-carbonylamino)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26143152
methyl 1-(2-methoxyethyl)-5-[(4-methoxyphenyl)methylamino]-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26135170
methyl 3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)-5-[(4-methylphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26137766

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]-5-[(2,3,4-trimethoxyphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]-5-[(2,3,4-trimethoxyphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 45160736) is methyl 1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]-5-[(2,3,4-trimethoxyphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]-5-[(2,3,4-trimethoxyphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]-5-[(2,3,4-trimethoxyphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(=O)Cc2ccccc2)c2cc(NCc3ccc(OC)c(OC)c3OC)cnc2n1CC(C)C.
What is the InChIKey of methyl 1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]-5-[(2,3,4-trimethoxyphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is QFQPFXWZEIVMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O6/c1-19(2)18-35-27(31(37)41-6)26(34-25(36)14-20-10-8-7-9-11-20)23-15-22(17-33-30(23)35)32-16-21-12-13-24(38-3)29(40-5)28(21)39-4/h7-13,15,17,19,32H,14,16,18H2,1-6H3,(H,34,36).
What are the key properties of methyl 1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]-5-[(2,3,4-trimethoxyphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]-5-[(2,3,4-trimethoxyphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 560.65 g/mol, XLogP of 5.30, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]-5-[(2,3,4-trimethoxyphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45160736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).