(2R)-1-N,2-N-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridine-1,2-dicarboxamide;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 1H-pyrrolo[2,3-b]pyridine-2-carboxylate

C33H38N8O8 — CID 162262905

IUPAC(2R)-1-N,2-N-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridine-1,2-dicarboxamide;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1c2ncccc2C[C@@H]1C(=O)O.CNC(=O)[C@H]1Cc2cccnc2N1C(=O)NC.COC(=O)c1cc2cccnc2[nH]1
InChIInChI=1S/C13H16N2O4.C11H14N4O2.C9H8N2O2/c1-13(2,3)19-12(18)15-9(11(16)17)7-8-5-4-6-14-10(8)15;1-12-10(16)8-6-7-4-3-5-14-9(7)15(8)11(17)13-2;1-13-9(12)7-5-6-3-2-4-10-8(6)11-7/h4-6,9H,7H2,1-3H3,(H,16,17);3-5,8H,6H2,1-2H3,(H,12,16)(H,13,17);2-5H,1H3,(H,10,11)/t9-;8-;/m11./s1
InChIKeyZZMMUPXRRSJRIF-VOWNYPQQSA-N
MW674.72 g/mol
LogP3.08
Rot. Bonds3

About (2R)-1-N,2-N-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridine-1,2-dicarboxamide;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 1H-pyrrolo[2,3-b]pyridine-2-carboxylate

(2R)-1-N,2-N-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridine-1,2-dicarboxamide;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 162262905) has the molecular formula C33H38N8O8 and a molecular weight of 674.72 g/mol. Its IUPAC name is (2R)-1-N,2-N-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridine-1,2-dicarboxamide;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Name(2R)-1-N,2-N-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridine-1,2-dicarboxamide;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 1H-pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID162262905
Molecular FormulaC33H38N8O8
Molecular Weight674.72 g/mol
Exact Mass674.28
IUPAC Name(2R)-1-N,2-N-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridine-1,2-dicarboxamide;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1c2ncccc2C[C@@H]1C(=O)O.CNC(=O)[C@H]1Cc2cccnc2N1C(=O)NC.COC(=O)c1cc2cccnc2[nH]1
InChIInChI=1S/C13H16N2O4.C11H14N4O2.C9H8N2O2/c1-13(2,3)19-12(18)15-9(11(16)17)7-8-5-4-6-14-10(8)15;1-12-10(16)8-6-7-4-3-5-14-9(7)15(8)11(17)13-2;1-13-9(12)7-5-6-3-2-4-10-8(6)11-7/h4-6,9H,7H2,1-3H3,(H,16,17);3-5,8H,6H2,1-2H3,(H,12,16)(H,13,17);2-5H,1H3,(H,10,11)/t9-;8-;/m11./s1
InChIKeyZZMMUPXRRSJRIF-VOWNYPQQSA-N
XLogP3.08
TPSA209.04 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.72
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2R)-1-N,2-N-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridine-1,2-dicarboxamide;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 1H-pyrrolo[2,3-b]pyridine-2-carboxylate with MolForge

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Related Compounds

methyl 5-[[2-methyl-5-[(2-methylpyridine-4-carbonyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 76903460
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
US8785489, ethyl 5-{5-methyl-2-[(pyridin-4-ylmethyl)carbamoyl]-1H-imidazol-4-yl}-1H-pyrrolo[2,3-c]pyridine-2-carboxylate
CID 66989565
N-[4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohexyl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide
CID 89827510
methyl 5-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 89899405
benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 71817018
benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[5-[[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoate
CID 71817060
US10450301, Example 178
CID 145751548
methyl 5-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 70866046
methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-[[(2S)-4-methoxy-4-methylpentan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26147543
5-[(tert-Butoxycarbonyl-{3-[4-(4-methyl-piperazin-1-ylmethyl)-3-trifluoromethyl-benzoylamino]-benzyl}-amino)-methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid methyl ester
CID 90258675
methyl 5-[2-[3-[[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]methyl]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 90269568

Frequently Asked Questions

What is the IUPAC name of (2R)-1-N,2-N-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridine-1,2-dicarboxamide;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of (2R)-1-N,2-N-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridine-1,2-dicarboxamide;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 162262905) is (2R)-1-N,2-N-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridine-1,2-dicarboxamide;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 1H-pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for (2R)-1-N,2-N-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridine-1,2-dicarboxamide;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for (2R)-1-N,2-N-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridine-1,2-dicarboxamide;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 1H-pyrrolo[2,3-b]pyridine-2-carboxylate is CC(C)(C)OC(=O)N1c2ncccc2C[C@@H]1C(=O)O.CNC(=O)[C@H]1Cc2cccnc2N1C(=O)NC.COC(=O)c1cc2cccnc2[nH]1.
What is the InChIKey of (2R)-1-N,2-N-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridine-1,2-dicarboxamide;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is ZZMMUPXRRSJRIF-VOWNYPQQSA-N. The full InChI is InChI=1S/C13H16N2O4.C11H14N4O2.C9H8N2O2/c1-13(2,3)19-12(18)15-9(11(16)17)7-8-5-4-6-14-10(8)15;1-12-10(16)8-6-7-4-3-5-14-9(7)15(8)11(17)13-2;1-13-9(12)7-5-6-3-2-4-10-8(6)11-7/h4-6,9H,7H2,1-3H3,(H,16,17);3-5,8H,6H2,1-2H3,(H,12,16)(H,13,17);2-5H,1H3,(H,10,11)/t9-;8-;/m11./s1.
What are the key properties of (2R)-1-N,2-N-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridine-1,2-dicarboxamide;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
(2R)-1-N,2-N-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridine-1,2-dicarboxamide;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 674.72 g/mol, XLogP of 3.08, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-N,2-N-dimethyl-2,3-dihydropyrrolo[2,3-b]pyridine-1,2-dicarboxamide;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 162262905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).