tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[2-(1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]carbamate;2-chloro-3-nitropyridine;N,N-dimethyl-1-(1H-pyrrolo[3,2-b]pyridin-3-yl)methanamine;methanol;N-methylmethanamine;2-(3-nitro-2-pyridinyl)acetonitrile;2-(3-nitro-2-pyridinyl)propanenitrile;propanenitrile;1H-pyrrolo[3,2-b]pyridine;2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetonitrile;2-(1H-pyrrolo[3,2-b]pyridin-3-yl)ethanamine;hydrochloride

C85H106Cl2N24O14 — CID 158187661

About tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[2-(1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]carbamate;2-chloro-3-nitropyridine;N,N-dimethyl-1-(1H-pyrrolo[3,2-b]pyridin-3-yl)methanamine;methanol;N-methylmethanamine;2-(3-nitro-2-pyridinyl)acetonitrile;2-(3-nitro-2-pyridinyl)propanenitrile;propanenitrile;1H-pyrrolo[3,2-b]pyridine;2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetonitrile;2-(1H-pyrrolo[3,2-b]pyridin-3-yl)ethanamine;hydrochloride

tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[2-(1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]carbamate;2-chloro-3-nitropyridine;N,N-dimethyl-1-(1H-pyrrolo[3,2-b]pyridin-3-yl)methanamine;methanol;N-methylmethanamine;2-(3-nitro-2-pyridinyl)acetonitrile;2-(3-nitro-2-pyridinyl)propanenitrile;propanenitrile;1H-pyrrolo[3,2-b]pyridine;2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetonitrile;2-(1H-pyrrolo[3,2-b]pyridin-3-yl)ethanamine;hydrochloride (PubChem CID 158187661) has the molecular formula C85H106Cl2N24O14 and a molecular weight of 1758.84 g/mol. Its IUPAC name is tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[2-(1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]carbamate;2-chloro-3-nitropyridine;N,N-dimethyl-1-(1H-pyrrolo[3,2-b]pyridin-3-yl)methanamine;methanol;N-methylmethanamine;2-(3-nitro-2-pyridinyl)acetonitrile;2-(3-nitro-2-pyridinyl)propanenitrile;propanenitrile;1H-pyrrolo[3,2-b]pyridine;2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetonitrile;2-(1H-pyrrolo[3,2-b]pyridin-3-yl)ethanamine;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[2-(1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]carbamate;2-chloro-3-nitropyridine;N,N-dimethyl-1-(1H-pyrrolo[3,2-b]pyridin-3-yl)methanamine;methanol;N-methylmethanamine;2-(3-nitro-2-pyridinyl)acetonitrile;2-(3-nitro-2-pyridinyl)propanenitrile;propanenitrile;1H-pyrrolo[3,2-b]pyridine;2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetonitrile;2-(1H-pyrrolo[3,2-b]pyridin-3-yl)ethanamine;hydrochloride
• PubChem CID: 158187661
• Molecular Formula: C85H106Cl2N24O14
• Molecular Weight: 1758.84 g/mol
• Exact Mass: 1756.77
• IUPAC Name: tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[2-(1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]carbamate;2-chloro-3-nitropyridine;N,N-dimethyl-1-(1H-pyrrolo[3,2-b]pyridin-3-yl)methanamine;methanol;N-methylmethanamine;2-(3-nitro-2-pyridinyl)acetonitrile;2-(3-nitro-2-pyridinyl)propanenitrile;propanenitrile;1H-pyrrolo[3,2-b]pyridine;2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetonitrile;2-(1H-pyrrolo[3,2-b]pyridin-3-yl)ethanamine;hydrochloride
• SMILES: CC(C#N)c1ncccc1[N+](=O)[O-].CC(C)(C)OC(=O)NCCc1c[nH]c2cccnc12.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCC#N.CN(C)Cc1c[nH]c2cccnc12.CNC.CO.Cl.N#CCc1c[nH]c2cccnc12.N#CCc1ncccc1[N+](=O)[O-].NCCc1c[nH]c2cccnc12.O=[N+]([O-])c1cccnc1Cl.c1cnc2cc[nH]c2c1
• InChI: InChI=1S/C14H19N3O2.C10H13N3.C10H18O5.C9H11N3.C9H7N3.C8H7N3O2.C7H5N3O2.C7H6N2.C5H3ClN2O2.C3H5N.C2H7N.CH4O.ClH/c1-14(2,3)19-13(18)16-8-6-10-9-17-11-5-4-7-15-12(10)11;1-13(2)7-8-6-12-9-4-3-5-11-10(8)9;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;2*10-4-3-7-6-12-8-2-1-5-11-9(7)8;1-6(5-9)8-7(11(12)13)3-2-4-10-8;8-4-3-6-7(10(11)12)2-1-5-9-6;1-2-6-7(8-4-1)3-5-9-6;6-5-4(8(9)10)2-1-3-7-5;1-2-3-4;1-3-2;1-2;/h4-5,7,9,17H,6,8H2,1-3H3,(H,16,18);3-6,12H,7H2,1-2H3;1-6H3;1-2,5-6,12H,3-4,10H2;1-2,5-6,12H,3H2;2-4,6H,1H3;1-2,5H,3H2;1-5,9H;1-3H;2H2,1H3;3H,1-2H3;2H,1H3;1H
• InChIKey: ULDOMWHCKWXNHI-UHFFFAOYSA-N
• XLogP: 16.49
• TPSA: 568.33 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 29
• Rotatable Bonds: 13
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1758.84
LogP ≤ 5	16.49
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[2-(1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]carbamate;2-chloro-3-nitropyridine;N,N-dimethyl-1-(1H-pyrrolo[3,2-b]pyridin-3-yl)methanamine;methanol;N-methylmethanamine;2-(3-nitro-2-pyridinyl)acetonitrile;2-(3-nitro-2-pyridinyl)propanenitrile;propanenitrile;1H-pyrrolo[3,2-b]pyridine;2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetonitrile;2-(1H-pyrrolo[3,2-b]pyridin-3-yl)ethanamine;hydrochloride?

The IUPAC name of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[2-(1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]carbamate;2-chloro-3-nitropyridine;N,N-dimethyl-1-(1H-pyrrolo[3,2-b]pyridin-3-yl)methanamine;methanol;N-methylmethanamine;2-(3-nitro-2-pyridinyl)acetonitrile;2-(3-nitro-2-pyridinyl)propanenitrile;propanenitrile;1H-pyrrolo[3,2-b]pyridine;2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetonitrile;2-(1H-pyrrolo[3,2-b]pyridin-3-yl)ethanamine;hydrochloride (CID 158187661) is tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[2-(1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]carbamate;2-chloro-3-nitropyridine;N,N-dimethyl-1-(1H-pyrrolo[3,2-b]pyridin-3-yl)methanamine;methanol;N-methylmethanamine;2-(3-nitro-2-pyridinyl)acetonitrile;2-(3-nitro-2-pyridinyl)propanenitrile;propanenitrile;1H-pyrrolo[3,2-b]pyridine;2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetonitrile;2-(1H-pyrrolo[3,2-b]pyridin-3-yl)ethanamine;hydrochloride.

What is the SMILES notation for tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[2-(1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]carbamate;2-chloro-3-nitropyridine;N,N-dimethyl-1-(1H-pyrrolo[3,2-b]pyridin-3-yl)methanamine;methanol;N-methylmethanamine;2-(3-nitro-2-pyridinyl)acetonitrile;2-(3-nitro-2-pyridinyl)propanenitrile;propanenitrile;1H-pyrrolo[3,2-b]pyridine;2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetonitrile;2-(1H-pyrrolo[3,2-b]pyridin-3-yl)ethanamine;hydrochloride?

The canonical SMILES for tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[2-(1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]carbamate;2-chloro-3-nitropyridine;N,N-dimethyl-1-(1H-pyrrolo[3,2-b]pyridin-3-yl)methanamine;methanol;N-methylmethanamine;2-(3-nitro-2-pyridinyl)acetonitrile;2-(3-nitro-2-pyridinyl)propanenitrile;propanenitrile;1H-pyrrolo[3,2-b]pyridine;2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetonitrile;2-(1H-pyrrolo[3,2-b]pyridin-3-yl)ethanamine;hydrochloride is CC(C#N)c1ncccc1[N+](=O)[O-].CC(C)(C)OC(=O)NCCc1c[nH]c2cccnc12.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCC#N.CN(C)Cc1c[nH]c2cccnc12.CNC.CO.Cl.N#CCc1c[nH]c2cccnc12.N#CCc1ncccc1[N+](=O)[O-].NCCc1c[nH]c2cccnc12.O=[N+]([O-])c1cccnc1Cl.c1cnc2cc[nH]c2c1.

What is the InChIKey of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[2-(1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]carbamate;2-chloro-3-nitropyridine;N,N-dimethyl-1-(1H-pyrrolo[3,2-b]pyridin-3-yl)methanamine;methanol;N-methylmethanamine;2-(3-nitro-2-pyridinyl)acetonitrile;2-(3-nitro-2-pyridinyl)propanenitrile;propanenitrile;1H-pyrrolo[3,2-b]pyridine;2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetonitrile;2-(1H-pyrrolo[3,2-b]pyridin-3-yl)ethanamine;hydrochloride?

The InChIKey is ULDOMWHCKWXNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2.C10H13N3.C10H18O5.C9H11N3.C9H7N3.C8H7N3O2.C7H5N3O2.C7H6N2.C5H3ClN2O2.C3H5N.C2H7N.CH4O.ClH/c1-14(2,3)19-13(18)16-8-6-10-9-17-11-5-4-7-15-12(10)11;1-13(2)7-8-6-12-9-4-3-5-11-10(8)9;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;2*10-4-3-7-6-12-8-2-1-5-11-9(7)8;1-6(5-9)8-7(11(12)13)3-2-4-10-8;8-4-3-6-7(10(11)12)2-1-5-9-6;1-2-6-7(8-4-1)3-5-9-6;6-5-4(8(9)10)2-1-3-7-5;1-2-3-4;1-3-2;1-2;/h4-5,7,9,17H,6,8H2,1-3H3,(H,16,18);3-6,12H,7H2,1-2H3;1-6H3;1-2,5-6,12H,3-4,10H2;1-2,5-6,12H,3H2;2-4,6H,1H3;1-2,5H,3H2;1-5,9H;1-3H;2H2,1H3;3H,1-2H3;2H,1H3;1H.

What are the key properties of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[2-(1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]carbamate;2-chloro-3-nitropyridine;N,N-dimethyl-1-(1H-pyrrolo[3,2-b]pyridin-3-yl)methanamine;methanol;N-methylmethanamine;2-(3-nitro-2-pyridinyl)acetonitrile;2-(3-nitro-2-pyridinyl)propanenitrile;propanenitrile;1H-pyrrolo[3,2-b]pyridine;2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetonitrile;2-(1H-pyrrolo[3,2-b]pyridin-3-yl)ethanamine;hydrochloride?

tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[2-(1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]carbamate;2-chloro-3-nitropyridine;N,N-dimethyl-1-(1H-pyrrolo[3,2-b]pyridin-3-yl)methanamine;methanol;N-methylmethanamine;2-(3-nitro-2-pyridinyl)acetonitrile;2-(3-nitro-2-pyridinyl)propanenitrile;propanenitrile;1H-pyrrolo[3,2-b]pyridine;2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetonitrile;2-(1H-pyrrolo[3,2-b]pyridin-3-yl)ethanamine;hydrochloride has a molecular weight of 1758.84 g/mol, XLogP of 16.49, 13 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[2-(1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]carbamate;2-chloro-3-nitropyridine;N,N-dimethyl-1-(1H-pyrrolo[3,2-b]pyridin-3-yl)methanamine;methanol;N-methylmethanamine;2-(3-nitro-2-pyridinyl)acetonitrile;2-(3-nitro-2-pyridinyl)propanenitrile;propanenitrile;1H-pyrrolo[3,2-b]pyridine;2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetonitrile;2-(1H-pyrrolo[3,2-b]pyridin-3-yl)ethanamine;hydrochloride is sourced from PubChem (CID 158187661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).