tert-butyl 3-(2-acetyl-3-oxobutyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[[3,5-dimethyl-1-(3-phenylpropanoyl)pyrazol-4-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one

C113H132ClN19O14 — CID 123689001

About tert-butyl 3-(2-acetyl-3-oxobutyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[[3,5-dimethyl-1-(3-phenylpropanoyl)pyrazol-4-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one

tert-butyl 3-(2-acetyl-3-oxobutyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[[3,5-dimethyl-1-(3-phenylpropanoyl)pyrazol-4-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one (PubChem CID 123689001) has the molecular formula C113H132ClN19O14 and a molecular weight of 2015.87 g/mol. Its IUPAC name is tert-butyl 3-(2-acetyl-3-oxobutyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[[3,5-dimethyl-1-(3-phenylpropanoyl)pyrazol-4-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one.

Molecular Properties

• Compound Name: tert-butyl 3-(2-acetyl-3-oxobutyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[[3,5-dimethyl-1-(3-phenylpropanoyl)pyrazol-4-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one
• PubChem CID: 123689001
• Molecular Formula: C113H132ClN19O14
• Molecular Weight: 2015.87 g/mol
• Exact Mass: 2013.99
• IUPAC Name: tert-butyl 3-(2-acetyl-3-oxobutyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[[3,5-dimethyl-1-(3-phenylpropanoyl)pyrazol-4-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one
• SMILES: CC(=O)C(Cc1cn(C(=O)OC(C)(C)C)c2ncccc12)C(C)=O.CC(C)(C)OC(=O)n1cc(CCl)c2cccnc21.CN(C)Cc1cn(C(=O)OC(C)(C)C)c2ncccc12.Cc1n[nH]c(C)c1Cc1cn(C(=O)OC(C)(C)C)c2ncccc12.Cc1nn(C(=O)CCc2ccccc2)c(C)c1Cc1c[nH]c2ncccc12.Cc1nn(C(=O)CCc2ccccc2)c(C)c1Cc1cn(C(=O)OC(C)(C)C)c2ncccc12
• InChI: InChI=1S/C27H30N4O3.C22H22N4O.C18H22N4O2.C18H22N2O4.C15H21N3O2.C13H15ClN2O2/c1-18-23(19(2)31(29-18)24(32)14-13-20-10-7-6-8-11-20)16-21-17-30(26(33)34-27(3,4)5)25-22(21)12-9-15-28-25;1-15-20(13-18-14-24-22-19(18)9-6-12-23-22)16(2)26(25-15)21(27)11-10-17-7-4-3-5-8-17;1-11-15(12(2)21-20-11)9-13-10-22(17(23)24-18(3,4)5)16-14(13)7-6-8-19-16;1-11(21)15(12(2)22)9-13-10-20(17(23)24-18(3,4)5)16-14(13)7-6-8-19-16;1-15(2,3)20-14(19)18-10-11(9-17(4)5)12-7-6-8-16-13(12)18;1-13(2,3)18-12(17)16-8-9(7-14)10-5-4-6-15-11(10)16/h6-12,15,17H,13-14,16H2,1-5H3;3-9,12,14H,10-11,13H2,1-2H3,(H,23,24);6-8,10H,9H2,1-5H3,(H,20,21);6-8,10,15H,9H2,1-5H3;6-8,10H,9H2,1-5H3;4-6,8H,7H2,1-3H3
• InChIKey: XVKCSYLZEXXWKW-UHFFFAOYSA-N
• XLogP: 23.08
• TPSA: 385.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 31
• Rotatable Bonds: 19
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2015.87
LogP ≤ 5	23.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-acetyl-3-oxobutyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[[3,5-dimethyl-1-(3-phenylpropanoyl)pyrazol-4-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one?

The IUPAC name of tert-butyl 3-(2-acetyl-3-oxobutyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[[3,5-dimethyl-1-(3-phenylpropanoyl)pyrazol-4-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one (CID 123689001) is tert-butyl 3-(2-acetyl-3-oxobutyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[[3,5-dimethyl-1-(3-phenylpropanoyl)pyrazol-4-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one.

What is the SMILES notation for tert-butyl 3-(2-acetyl-3-oxobutyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[[3,5-dimethyl-1-(3-phenylpropanoyl)pyrazol-4-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one?

The canonical SMILES for tert-butyl 3-(2-acetyl-3-oxobutyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[[3,5-dimethyl-1-(3-phenylpropanoyl)pyrazol-4-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one is CC(=O)C(Cc1cn(C(=O)OC(C)(C)C)c2ncccc12)C(C)=O.CC(C)(C)OC(=O)n1cc(CCl)c2cccnc21.CN(C)Cc1cn(C(=O)OC(C)(C)C)c2ncccc12.Cc1n[nH]c(C)c1Cc1cn(C(=O)OC(C)(C)C)c2ncccc12.Cc1nn(C(=O)CCc2ccccc2)c(C)c1Cc1c[nH]c2ncccc12.Cc1nn(C(=O)CCc2ccccc2)c(C)c1Cc1cn(C(=O)OC(C)(C)C)c2ncccc12.

What is the InChIKey of tert-butyl 3-(2-acetyl-3-oxobutyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[[3,5-dimethyl-1-(3-phenylpropanoyl)pyrazol-4-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one?

The InChIKey is XVKCSYLZEXXWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3.C22H22N4O.C18H22N4O2.C18H22N2O4.C15H21N3O2.C13H15ClN2O2/c1-18-23(19(2)31(29-18)24(32)14-13-20-10-7-6-8-11-20)16-21-17-30(26(33)34-27(3,4)5)25-22(21)12-9-15-28-25;1-15-20(13-18-14-24-22-19(18)9-6-12-23-22)16(2)26(25-15)21(27)11-10-17-7-4-3-5-8-17;1-11-15(12(2)21-20-11)9-13-10-22(17(23)24-18(3,4)5)16-14(13)7-6-8-19-16;1-11(21)15(12(2)22)9-13-10-20(17(23)24-18(3,4)5)16-14(13)7-6-8-19-16;1-15(2,3)20-14(19)18-10-11(9-17(4)5)12-7-6-8-16-13(12)18;1-13(2,3)18-12(17)16-8-9(7-14)10-5-4-6-15-11(10)16/h6-12,15,17H,13-14,16H2,1-5H3;3-9,12,14H,10-11,13H2,1-2H3,(H,23,24);6-8,10H,9H2,1-5H3,(H,20,21);6-8,10,15H,9H2,1-5H3;6-8,10H,9H2,1-5H3;4-6,8H,7H2,1-3H3.

What are the key properties of tert-butyl 3-(2-acetyl-3-oxobutyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[[3,5-dimethyl-1-(3-phenylpropanoyl)pyrazol-4-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one?

tert-butyl 3-(2-acetyl-3-oxobutyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[[3,5-dimethyl-1-(3-phenylpropanoyl)pyrazol-4-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one has a molecular weight of 2015.87 g/mol, XLogP of 23.08, 19 rotatable bonds, 2 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(2-acetyl-3-oxobutyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(chloromethyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[[3,5-dimethyl-1-(3-phenylpropanoyl)pyrazol-4-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;1-[3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrazol-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 123689001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).