tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-(chloromethyl)-1-methylpyrrolo[2,3-b]pyridine;4-(chloromethyl)-1H-pyrrolo[2,3-b]pyridine;4-chloro-1H-pyrrolo[2,3-b]pyridine;ethyl 1H-pyrrolo[2,3-b]pyridine-4-carboxylate;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine-4-carbonitrile;1H-pyrrolo[2,3-b]pyridin-4-ylmethanol;thionyl dichloride

C67H68Cl5N15O9S — CID 159272766

About tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-(chloromethyl)-1-methylpyrrolo[2,3-b]pyridine;4-(chloromethyl)-1H-pyrrolo[2,3-b]pyridine;4-chloro-1H-pyrrolo[2,3-b]pyridine;ethyl 1H-pyrrolo[2,3-b]pyridine-4-carboxylate;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine-4-carbonitrile;1H-pyrrolo[2,3-b]pyridin-4-ylmethanol;thionyl dichloride

tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-(chloromethyl)-1-methylpyrrolo[2,3-b]pyridine;4-(chloromethyl)-1H-pyrrolo[2,3-b]pyridine;4-chloro-1H-pyrrolo[2,3-b]pyridine;ethyl 1H-pyrrolo[2,3-b]pyridine-4-carboxylate;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine-4-carbonitrile;1H-pyrrolo[2,3-b]pyridin-4-ylmethanol;thionyl dichloride (PubChem CID 159272766) has the molecular formula C67H68Cl5N15O9S and a molecular weight of 1436.71 g/mol. Its IUPAC name is tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-(chloromethyl)-1-methylpyrrolo[2,3-b]pyridine;4-(chloromethyl)-1H-pyrrolo[2,3-b]pyridine;4-chloro-1H-pyrrolo[2,3-b]pyridine;ethyl 1H-pyrrolo[2,3-b]pyridine-4-carboxylate;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine-4-carbonitrile;1H-pyrrolo[2,3-b]pyridin-4-ylmethanol;thionyl dichloride.

Molecular Properties

• Compound Name: tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-(chloromethyl)-1-methylpyrrolo[2,3-b]pyridine;4-(chloromethyl)-1H-pyrrolo[2,3-b]pyridine;4-chloro-1H-pyrrolo[2,3-b]pyridine;ethyl 1H-pyrrolo[2,3-b]pyridine-4-carboxylate;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine-4-carbonitrile;1H-pyrrolo[2,3-b]pyridin-4-ylmethanol;thionyl dichloride
• PubChem CID: 159272766
• Molecular Formula: C67H68Cl5N15O9S
• Molecular Weight: 1436.71 g/mol
• Exact Mass: 1433.35
• IUPAC Name: tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-(chloromethyl)-1-methylpyrrolo[2,3-b]pyridine;4-(chloromethyl)-1H-pyrrolo[2,3-b]pyridine;4-chloro-1H-pyrrolo[2,3-b]pyridine;ethyl 1H-pyrrolo[2,3-b]pyridine-4-carboxylate;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine-4-carbonitrile;1H-pyrrolo[2,3-b]pyridin-4-ylmethanol;thionyl dichloride
• SMILES: CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCOC(=O)c1ccnc2[nH]ccc12.ClCc1ccnc2[nH]ccc12.Clc1ccnc2[nH]ccc12.Cn1ccc2c(CCl)ccnc21.N#Cc1ccnc2[nH]ccc12.O=S(Cl)Cl.OCc1ccnc2[nH]ccc12.c1cnc2[nH]ccc2c1
• InChI: InChI=1S/C10H10N2O2.C10H18O5.C9H9ClN2.C8H7ClN2.C8H5N3.C8H8N2O.C7H5ClN2.C7H6N2.Cl2OS/c1-2-14-10(13)8-4-6-12-9-7(8)3-5-11-9;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-12-5-3-8-7(6-10)2-4-11-9(8)12;2*9-5-6-1-3-10-8-7(6)2-4-11-8;11-5-6-1-3-9-8-7(6)2-4-10-8;8-6-2-4-10-7-5(6)1-3-9-7;1-2-6-3-5-9-7(6)8-4-1;1-4(2)3/h3-6H,2H2,1H3,(H,11,12);1-6H3;2-5H,6H2,1H3;1-4H,5H2,(H,10,11);1-4H,(H,10,11);1-4,11H,5H2,(H,9,10);1-4H,(H,9,10);1-5H,(H,8,9)
• InChIKey: KXXMJTJQNSTAEA-UHFFFAOYSA-N
• XLogP: 16.54
• TPSA: 339.12 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 5
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1436.71
LogP ≤ 5	16.54
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

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 (2-methylpropan-2-yl)oxycarbonyl carbonate;4-(chloromethyl)-1-methylpyrrolo[2,3-b]pyridine;4-(chloromethyl)-1H-pyrrolo[2,3-b]pyridine;4-chloro-1H-pyrrolo[2,3-b]pyridine;ethyl 1H-pyrrolo[2,3-b]pyridine-4-carboxylate;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine-4-carbonitrile;1H-pyrrolo[2,3-b]pyridin-4-ylmethanol;thionyl dichloride?

The IUPAC name of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-(chloromethyl)-1-methylpyrrolo[2,3-b]pyridine;4-(chloromethyl)-1H-pyrrolo[2,3-b]pyridine;4-chloro-1H-pyrrolo[2,3-b]pyridine;ethyl 1H-pyrrolo[2,3-b]pyridine-4-carboxylate;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine-4-carbonitrile;1H-pyrrolo[2,3-b]pyridin-4-ylmethanol;thionyl dichloride (CID 159272766) is tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-(chloromethyl)-1-methylpyrrolo[2,3-b]pyridine;4-(chloromethyl)-1H-pyrrolo[2,3-b]pyridine;4-chloro-1H-pyrrolo[2,3-b]pyridine;ethyl 1H-pyrrolo[2,3-b]pyridine-4-carboxylate;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine-4-carbonitrile;1H-pyrrolo[2,3-b]pyridin-4-ylmethanol;thionyl dichloride.

What is the SMILES notation for tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-(chloromethyl)-1-methylpyrrolo[2,3-b]pyridine;4-(chloromethyl)-1H-pyrrolo[2,3-b]pyridine;4-chloro-1H-pyrrolo[2,3-b]pyridine;ethyl 1H-pyrrolo[2,3-b]pyridine-4-carboxylate;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine-4-carbonitrile;1H-pyrrolo[2,3-b]pyridin-4-ylmethanol;thionyl dichloride?

The canonical SMILES for tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-(chloromethyl)-1-methylpyrrolo[2,3-b]pyridine;4-(chloromethyl)-1H-pyrrolo[2,3-b]pyridine;4-chloro-1H-pyrrolo[2,3-b]pyridine;ethyl 1H-pyrrolo[2,3-b]pyridine-4-carboxylate;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine-4-carbonitrile;1H-pyrrolo[2,3-b]pyridin-4-ylmethanol;thionyl dichloride is CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCOC(=O)c1ccnc2[nH]ccc12.ClCc1ccnc2[nH]ccc12.Clc1ccnc2[nH]ccc12.Cn1ccc2c(CCl)ccnc21.N#Cc1ccnc2[nH]ccc12.O=S(Cl)Cl.OCc1ccnc2[nH]ccc12.c1cnc2[nH]ccc2c1.

What is the InChIKey of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-(chloromethyl)-1-methylpyrrolo[2,3-b]pyridine;4-(chloromethyl)-1H-pyrrolo[2,3-b]pyridine;4-chloro-1H-pyrrolo[2,3-b]pyridine;ethyl 1H-pyrrolo[2,3-b]pyridine-4-carboxylate;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine-4-carbonitrile;1H-pyrrolo[2,3-b]pyridin-4-ylmethanol;thionyl dichloride?

The InChIKey is KXXMJTJQNSTAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2.C10H18O5.C9H9ClN2.C8H7ClN2.C8H5N3.C8H8N2O.C7H5ClN2.C7H6N2.Cl2OS/c1-2-14-10(13)8-4-6-12-9-7(8)3-5-11-9;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-12-5-3-8-7(6-10)2-4-11-9(8)12;2*9-5-6-1-3-10-8-7(6)2-4-11-8;11-5-6-1-3-9-8-7(6)2-4-10-8;8-6-2-4-10-7-5(6)1-3-9-7;1-2-6-3-5-9-7(6)8-4-1;1-4(2)3/h3-6H,2H2,1H3,(H,11,12);1-6H3;2-5H,6H2,1H3;1-4H,5H2,(H,10,11);1-4H,(H,10,11);1-4,11H,5H2,(H,9,10);1-4H,(H,9,10);1-5H,(H,8,9);.

What are the key properties of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-(chloromethyl)-1-methylpyrrolo[2,3-b]pyridine;4-(chloromethyl)-1H-pyrrolo[2,3-b]pyridine;4-chloro-1H-pyrrolo[2,3-b]pyridine;ethyl 1H-pyrrolo[2,3-b]pyridine-4-carboxylate;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine-4-carbonitrile;1H-pyrrolo[2,3-b]pyridin-4-ylmethanol;thionyl dichloride?

tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-(chloromethyl)-1-methylpyrrolo[2,3-b]pyridine;4-(chloromethyl)-1H-pyrrolo[2,3-b]pyridine;4-chloro-1H-pyrrolo[2,3-b]pyridine;ethyl 1H-pyrrolo[2,3-b]pyridine-4-carboxylate;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine-4-carbonitrile;1H-pyrrolo[2,3-b]pyridin-4-ylmethanol;thionyl dichloride has a molecular weight of 1436.71 g/mol, XLogP of 16.54, 5 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-(chloromethyl)-1-methylpyrrolo[2,3-b]pyridine;4-(chloromethyl)-1H-pyrrolo[2,3-b]pyridine;4-chloro-1H-pyrrolo[2,3-b]pyridine;ethyl 1H-pyrrolo[2,3-b]pyridine-4-carboxylate;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-b]pyridine-4-carbonitrile;1H-pyrrolo[2,3-b]pyridin-4-ylmethanol;thionyl dichloride is sourced from PubChem (CID 159272766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).