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

C29H32N4O6 — CID 45161259

IUPACmethyl 5-[(3,4-dimethoxyphenyl)methylamino]-1-(2-methoxyethyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOCCn1c(C(=O)OC)c(NC(=O)Cc2ccccc2)c2cc(NCc3ccc(OC)c(OC)c3)cnc21
InChIInChI=1S/C29H32N4O6/c1-36-13-12-33-27(29(35)39-4)26(32-25(34)15-19-8-6-5-7-9-19)22-16-21(18-31-28(22)33)30-17-20-10-11-23(37-2)24(14-20)38-3/h5-11,14,16,18,30H,12-13,15,17H2,1-4H3,(H,32,34)
InChIKeyDOYJWUVAMBFLGI-UHFFFAOYSA-N
MW532.60 g/mol
LogP4.28
Rot. Bonds12

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

methyl 5-[(3,4-dimethoxyphenyl)methylamino]-1-(2-methoxyethyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 45161259) has the molecular formula C29H32N4O6 and a molecular weight of 532.60 g/mol. Its IUPAC name is methyl 5-[(3,4-dimethoxyphenyl)methylamino]-1-(2-methoxyethyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3,4-dimethoxyphenyl)methylamino]-1-(2-methoxyethyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID45161259
Molecular FormulaC29H32N4O6
Molecular Weight532.60 g/mol
Exact Mass532.23
IUPAC Namemethyl 5-[(3,4-dimethoxyphenyl)methylamino]-1-(2-methoxyethyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOCCn1c(C(=O)OC)c(NC(=O)Cc2ccccc2)c2cc(NCc3ccc(OC)c(OC)c3)cnc21
InChIInChI=1S/C29H32N4O6/c1-36-13-12-33-27(29(35)39-4)26(32-25(34)15-19-8-6-5-7-9-19)22-16-21(18-31-28(22)33)30-17-20-10-11-23(37-2)24(14-20)38-3/h5-11,14,16,18,30H,12-13,15,17H2,1-4H3,(H,32,34)
InChIKeyDOYJWUVAMBFLGI-UHFFFAOYSA-N
XLogP4.28
TPSA112.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.60
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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)-5-[(4-methoxyphenyl)methylamino]-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26135170
methyl 1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]-5-[(2,3,4-trimethoxyphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45160736
methyl 1-(2-methoxyethyl)-3-(3-phenylpropanoylamino)-5-[(4-propan-2-yloxyphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45159891
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-(1,3-benzodioxol-5-ylmethylamino)-3-[(2-methoxyacetyl)amino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45163244
methyl 1-(2-methoxyethyl)-5-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26232023
methyl 5-(3-hydroxybutylamino)-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 45161003
methyl 5-[(2-fluoro-5-methoxyphenyl)methylamino]-1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26134772
methyl 3-acetamido-1-[2-(4-methoxyphenyl)ethyl]-5-[(3-methoxyphenyl)methylamino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26136995
methyl 3-[(2-methoxyacetyl)amino]-5-[(5-methylfuran-2-yl)methylamino]-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26230085

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3,4-dimethoxyphenyl)methylamino]-1-(2-methoxyethyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[(3,4-dimethoxyphenyl)methylamino]-1-(2-methoxyethyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 45161259) is methyl 5-[(3,4-dimethoxyphenyl)methylamino]-1-(2-methoxyethyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[(3,4-dimethoxyphenyl)methylamino]-1-(2-methoxyethyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[(3,4-dimethoxyphenyl)methylamino]-1-(2-methoxyethyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate is COCCn1c(C(=O)OC)c(NC(=O)Cc2ccccc2)c2cc(NCc3ccc(OC)c(OC)c3)cnc21.
What is the InChIKey of methyl 5-[(3,4-dimethoxyphenyl)methylamino]-1-(2-methoxyethyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is DOYJWUVAMBFLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O6/c1-36-13-12-33-27(29(35)39-4)26(32-25(34)15-19-8-6-5-7-9-19)22-16-21(18-31-28(22)33)30-17-20-10-11-23(37-2)24(14-20)38-3/h5-11,14,16,18,30H,12-13,15,17H2,1-4H3,(H,32,34).
What are the key properties of methyl 5-[(3,4-dimethoxyphenyl)methylamino]-1-(2-methoxyethyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-[(3,4-dimethoxyphenyl)methylamino]-1-(2-methoxyethyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 532.60 g/mol, XLogP of 4.28, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3,4-dimethoxyphenyl)methylamino]-1-(2-methoxyethyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45161259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).