diethyl 1-(3-amino-2,2-dimethylpropyl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate

C41H58N6O10 — CID 158162591

IUPACdiethyl 1-(3-amino-2,2-dimethylpropyl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate
SMILESCCOC(=O)c1ccc2cc(C(=O)OCC)n(CC(C)(C)CN)c2n1.CCOC(=O)c1ccc2cc(C(=O)OCC)n(CC(C)(C)CNC(=O)OC(C)(C)C)c2n1
InChIInChI=1S/C23H33N3O6.C18H25N3O4/c1-8-30-19(27)16-11-10-15-12-17(20(28)31-9-2)26(18(15)25-16)14-23(6,7)13-24-21(29)32-22(3,4)5;1-5-24-16(22)13-8-7-12-9-14(17(23)25-6-2)21(15(12)20-13)11-18(3,4)10-19/h10-12H,8-9,13-14H2,1-7H3,(H,24,29);7-9H,5-6,10-11,19H2,1-4H3
InChIKeyFWLMVGABXFFCQV-UHFFFAOYSA-N
MW794.95 g/mol
LogP6.32
Rot. Bonds15

About diethyl 1-(3-amino-2,2-dimethylpropyl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate

diethyl 1-(3-amino-2,2-dimethylpropyl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate (PubChem CID 158162591) has the molecular formula C41H58N6O10 and a molecular weight of 794.95 g/mol. Its IUPAC name is diethyl 1-(3-amino-2,2-dimethylpropyl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-(3-amino-2,2-dimethylpropyl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate
PubChem CID158162591
Molecular FormulaC41H58N6O10
Molecular Weight794.95 g/mol
Exact Mass794.42
IUPAC Namediethyl 1-(3-amino-2,2-dimethylpropyl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate
SMILESCCOC(=O)c1ccc2cc(C(=O)OCC)n(CC(C)(C)CN)c2n1.CCOC(=O)c1ccc2cc(C(=O)OCC)n(CC(C)(C)CNC(=O)OC(C)(C)C)c2n1
InChIInChI=1S/C23H33N3O6.C18H25N3O4/c1-8-30-19(27)16-11-10-15-12-17(20(28)31-9-2)26(18(15)25-16)14-23(6,7)13-24-21(29)32-22(3,4)5;1-5-24-16(22)13-8-7-12-9-14(17(23)25-6-2)21(15(12)20-13)11-18(3,4)10-19/h10-12H,8-9,13-14H2,1-7H3,(H,24,29);7-9H,5-6,10-11,19H2,1-4H3
InChIKeyFWLMVGABXFFCQV-UHFFFAOYSA-N
XLogP6.32
TPSA205.19 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500794.95
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze diethyl 1-(3-amino-2,2-dimethylpropyl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate with MolForge

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Related Compounds

Benzyl 4-[4-(2,2-dimethylpropanoylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 127048034
benzyl 7-methyl-4-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 127048035
5-{5-Methyl-2-[(pyridin-4-ylmethyl)-carbamoyl]-3H-imidazol-4-yl}-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid ethyl ester
CID 66989117
benzyl 7-methyl-4-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 127045648
ethyl 5-fluoro-1-[(4-pyridyl)methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 66811834
6-O-ethyl 2-O-fluoro 1-(1-aminopropan-2-yl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate
CID 144200539
methyl 4-[1-fluorosulfanyl-2-methyl-5-(2-methyl-4-pyridinyl)pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxylate
CID 145019591
ethyl 1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 166139026
Ethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 167173513
1-O-tert-butyl 2-O-methyl pyrrolo[2,3-b]pyridine-1,2-dicarboxylate
CID 149745737
Benzyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 22612543
1h-Pyrrolo[2,3-b]pyridine-2-carboxylic acid,1-(2-phenylethyl)-,ethyl ester
CID 44608258

Frequently Asked Questions

What is the IUPAC name of diethyl 1-(3-amino-2,2-dimethylpropyl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate?
The IUPAC name of diethyl 1-(3-amino-2,2-dimethylpropyl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate (CID 158162591) is diethyl 1-(3-amino-2,2-dimethylpropyl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate.
What is the SMILES notation for diethyl 1-(3-amino-2,2-dimethylpropyl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate?
The canonical SMILES for diethyl 1-(3-amino-2,2-dimethylpropyl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate is CCOC(=O)c1ccc2cc(C(=O)OCC)n(CC(C)(C)CN)c2n1.CCOC(=O)c1ccc2cc(C(=O)OCC)n(CC(C)(C)CNC(=O)OC(C)(C)C)c2n1.
What is the InChIKey of diethyl 1-(3-amino-2,2-dimethylpropyl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate?
The InChIKey is FWLMVGABXFFCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O6.C18H25N3O4/c1-8-30-19(27)16-11-10-15-12-17(20(28)31-9-2)26(18(15)25-16)14-23(6,7)13-24-21(29)32-22(3,4)5;1-5-24-16(22)13-8-7-12-9-14(17(23)25-6-2)21(15(12)20-13)11-18(3,4)10-19/h10-12H,8-9,13-14H2,1-7H3,(H,24,29);7-9H,5-6,10-11,19H2,1-4H3.
What are the key properties of diethyl 1-(3-amino-2,2-dimethylpropyl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate?
diethyl 1-(3-amino-2,2-dimethylpropyl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate has a molecular weight of 794.95 g/mol, XLogP of 6.32, 15 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-(3-amino-2,2-dimethylpropyl)pyrrolo[2,3-b]pyridine-2,6-dicarboxylate;diethyl 1-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolo[2,3-b]pyridine-2,6-dicarboxylate is sourced from PubChem (CID 158162591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).