tert-butyl-(4-chloropyrrolo[2,3-b]pyridin-1-yl)-dimethylsilane;4-chloro-1H-pyrrolo[2,3-b]pyridine;bis(3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-3-phenylpropanamide);5-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-phenylmethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

C74H73Cl5N12O6Si — CID 158599694

About tert-butyl-(4-chloropyrrolo[2,3-b]pyridin-1-yl)-dimethylsilane;4-chloro-1H-pyrrolo[2,3-b]pyridine;bis(3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-3-phenylpropanamide);5-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-phenylmethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

tert-butyl-(4-chloropyrrolo[2,3-b]pyridin-1-yl)-dimethylsilane;4-chloro-1H-pyrrolo[2,3-b]pyridine;bis(3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-3-phenylpropanamide);5-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-phenylmethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 158599694) has the molecular formula C74H73Cl5N12O6Si and a molecular weight of 1431.83 g/mol. Its IUPAC name is tert-butyl-(4-chloropyrrolo[2,3-b]pyridin-1-yl)-dimethylsilane;4-chloro-1H-pyrrolo[2,3-b]pyridine;bis(3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-3-phenylpropanamide);5-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-phenylmethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

• Compound Name: tert-butyl-(4-chloropyrrolo[2,3-b]pyridin-1-yl)-dimethylsilane;4-chloro-1H-pyrrolo[2,3-b]pyridine;bis(3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-3-phenylpropanamide);5-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-phenylmethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
• PubChem CID: 158599694
• Molecular Formula: C74H73Cl5N12O6Si
• Molecular Weight: 1431.83 g/mol
• Exact Mass: 1428.40
• IUPAC Name: tert-butyl-(4-chloropyrrolo[2,3-b]pyridin-1-yl)-dimethylsilane;4-chloro-1H-pyrrolo[2,3-b]pyridine;bis(3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-3-phenylpropanamide);5-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-phenylmethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
• SMILES: CC(C)(C)[Si](C)(C)n1ccc2c(Cl)ccnc21.CC1(C)OC(=O)C(C(c2ccccc2)c2c[nH]c3nccc(Cl)c23)C(=O)O1.CNC(=O)CC(c1ccccc1)c1c[nH]c2nccc(Cl)c12.CNC(=O)CC(c1ccccc1)c1c[nH]c2nccc(Cl)c12.Clc1ccnc2[nH]ccc12
• InChI: InChI=1S/C20H17ClN2O4.2C17H16ClN3O.C13H19ClN2Si.C7H5ClN2/c1-20(2)26-18(24)16(19(25)27-20)14(11-6-4-3-5-7-11)12-10-23-17-15(12)13(21)8-9-22-17;2*1-19-15(22)9-12(11-5-3-2-4-6-11)13-10-21-17-16(13)14(18)7-8-20-17;1-13(2,3)17(4,5)16-9-7-10-11(14)6-8-15-12(10)16;8-6-2-4-10-7-5(6)1-3-9-7/h3-10,14,16H,1-2H3,(H,22,23);2*2-8,10,12H,9H2,1H3,(H,19,22)(H,20,21);6-9H,1-5H3;1-4H,(H,9,10)
• InChIKey: HVMCYKGQBRFEJE-UHFFFAOYSA-N
• XLogP: 17.53
• TPSA: 243.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1431.83
LogP ≤ 5	17.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-(4-chloropyrrolo[2,3-b]pyridin-1-yl)-dimethylsilane;4-chloro-1H-pyrrolo[2,3-b]pyridine;bis(3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-3-phenylpropanamide);5-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-phenylmethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?

The IUPAC name of tert-butyl-(4-chloropyrrolo[2,3-b]pyridin-1-yl)-dimethylsilane;4-chloro-1H-pyrrolo[2,3-b]pyridine;bis(3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-3-phenylpropanamide);5-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-phenylmethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 158599694) is tert-butyl-(4-chloropyrrolo[2,3-b]pyridin-1-yl)-dimethylsilane;4-chloro-1H-pyrrolo[2,3-b]pyridine;bis(3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-3-phenylpropanamide);5-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-phenylmethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

What is the SMILES notation for tert-butyl-(4-chloropyrrolo[2,3-b]pyridin-1-yl)-dimethylsilane;4-chloro-1H-pyrrolo[2,3-b]pyridine;bis(3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-3-phenylpropanamide);5-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-phenylmethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?

The canonical SMILES for tert-butyl-(4-chloropyrrolo[2,3-b]pyridin-1-yl)-dimethylsilane;4-chloro-1H-pyrrolo[2,3-b]pyridine;bis(3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-3-phenylpropanamide);5-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-phenylmethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC(C)(C)[Si](C)(C)n1ccc2c(Cl)ccnc21.CC1(C)OC(=O)C(C(c2ccccc2)c2c[nH]c3nccc(Cl)c23)C(=O)O1.CNC(=O)CC(c1ccccc1)c1c[nH]c2nccc(Cl)c12.CNC(=O)CC(c1ccccc1)c1c[nH]c2nccc(Cl)c12.Clc1ccnc2[nH]ccc12.

What is the InChIKey of tert-butyl-(4-chloropyrrolo[2,3-b]pyridin-1-yl)-dimethylsilane;4-chloro-1H-pyrrolo[2,3-b]pyridine;bis(3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-3-phenylpropanamide);5-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-phenylmethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?

The InChIKey is HVMCYKGQBRFEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O4.2C17H16ClN3O.C13H19ClN2Si.C7H5ClN2/c1-20(2)26-18(24)16(19(25)27-20)14(11-6-4-3-5-7-11)12-10-23-17-15(12)13(21)8-9-22-17;2*1-19-15(22)9-12(11-5-3-2-4-6-11)13-10-21-17-16(13)14(18)7-8-20-17;1-13(2,3)17(4,5)16-9-7-10-11(14)6-8-15-12(10)16;8-6-2-4-10-7-5(6)1-3-9-7/h3-10,14,16H,1-2H3,(H,22,23);2*2-8,10,12H,9H2,1H3,(H,19,22)(H,20,21);6-9H,1-5H3;1-4H,(H,9,10).

What are the key properties of tert-butyl-(4-chloropyrrolo[2,3-b]pyridin-1-yl)-dimethylsilane;4-chloro-1H-pyrrolo[2,3-b]pyridine;bis(3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-3-phenylpropanamide);5-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-phenylmethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?

tert-butyl-(4-chloropyrrolo[2,3-b]pyridin-1-yl)-dimethylsilane;4-chloro-1H-pyrrolo[2,3-b]pyridine;bis(3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-3-phenylpropanamide);5-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-phenylmethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 1431.83 g/mol, XLogP of 17.53, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-(4-chloropyrrolo[2,3-b]pyridin-1-yl)-dimethylsilane;4-chloro-1H-pyrrolo[2,3-b]pyridine;bis(3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-3-phenylpropanamide);5-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-phenylmethyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 158599694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).