2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylpropan-1-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylpropanenitrile;3,4-dichlorobenzoyl chloride;methane;propan-2-yl 3-bromo-2-oxopropanoate;propan-2-yl 4-chloro-12-(3,4-dichlorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 4-chloro-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate

C78H86BrCl9N12O9 — CID 159487058

About 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylpropan-1-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylpropanenitrile;3,4-dichlorobenzoyl chloride;methane;propan-2-yl 3-bromo-2-oxopropanoate;propan-2-yl 4-chloro-12-(3,4-dichlorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 4-chloro-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate

2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylpropan-1-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylpropanenitrile;3,4-dichlorobenzoyl chloride;methane;propan-2-yl 3-bromo-2-oxopropanoate;propan-2-yl 4-chloro-12-(3,4-dichlorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 4-chloro-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate (PubChem CID 159487058) has the molecular formula C78H86BrCl9N12O9 and a molecular weight of 1734.60 g/mol. Its IUPAC name is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylpropan-1-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylpropanenitrile;3,4-dichlorobenzoyl chloride;methane;propan-2-yl 3-bromo-2-oxopropanoate;propan-2-yl 4-chloro-12-(3,4-dichlorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 4-chloro-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate.

Molecular Properties

• Compound Name: 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylpropan-1-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylpropanenitrile;3,4-dichlorobenzoyl chloride;methane;propan-2-yl 3-bromo-2-oxopropanoate;propan-2-yl 4-chloro-12-(3,4-dichlorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 4-chloro-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate
• PubChem CID: 159487058
• Molecular Formula: C78H86BrCl9N12O9
• Molecular Weight: 1734.60 g/mol
• Exact Mass: 1728.30
• IUPAC Name: 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylpropan-1-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylpropanenitrile;3,4-dichlorobenzoyl chloride;methane;propan-2-yl 3-bromo-2-oxopropanoate;propan-2-yl 4-chloro-12-(3,4-dichlorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 4-chloro-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate
• SMILES: C.C.CC(C)(C#N)c1c[nH]c2ncc(Cl)cc12.CC(C)(CN)c1c[nH]c2ncc(Cl)cc12.CC(C)OC(=O)C(=O)CBr.CC(C)OC(=O)C1=CN(C(=O)c2ccc(Cl)c(Cl)c2)CC(C)(C)c2c1[nH]c1ncc(Cl)cc21.CC(C)OC(=O)C1=CNCC(C)(C)c2c1[nH]c1ncc(Cl)cc21.O=C(Cl)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C24H22Cl3N3O3.C17H20ClN3O2.C11H14ClN3.C11H10ClN3.C7H3Cl3O.C6H9BrO3.2CH4/c1-12(2)33-23(32)16-10-30(22(31)13-5-6-17(26)18(27)7-13)11-24(3,4)19-15-8-14(25)9-28-21(15)29-20(16)19;1-9(2)23-16(22)12-7-19-8-17(3,4)13-11-5-10(18)6-20-15(11)21-14(12)13;2*1-11(2,6-13)9-5-15-10-8(9)3-7(12)4-14-10;8-5-2-1-4(7(10)11)3-6(5)9;1-4(2)10-6(9)5(8)3-7;;/h5-10,12H,11H2,1-4H3,(H,28,29);5-7,9,19H,8H2,1-4H3,(H,20,21);3-5H,6,13H2,1-2H3,(H,14,15);3-5H,1-2H3,(H,14,15);1-3H;4H,3H2,1-2H3;2*1H4
• InChIKey: LXSDPORDCRLIFD-UHFFFAOYSA-N
• XLogP: 20.66
• TPSA: 309.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1734.60
LogP ≤ 5	20.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylpropan-1-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylpropanenitrile;3,4-dichlorobenzoyl chloride;methane;propan-2-yl 3-bromo-2-oxopropanoate;propan-2-yl 4-chloro-12-(3,4-dichlorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 4-chloro-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate?

The IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylpropan-1-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylpropanenitrile;3,4-dichlorobenzoyl chloride;methane;propan-2-yl 3-bromo-2-oxopropanoate;propan-2-yl 4-chloro-12-(3,4-dichlorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 4-chloro-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate (CID 159487058) is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylpropan-1-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylpropanenitrile;3,4-dichlorobenzoyl chloride;methane;propan-2-yl 3-bromo-2-oxopropanoate;propan-2-yl 4-chloro-12-(3,4-dichlorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 4-chloro-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate.

What is the SMILES notation for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylpropan-1-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylpropanenitrile;3,4-dichlorobenzoyl chloride;methane;propan-2-yl 3-bromo-2-oxopropanoate;propan-2-yl 4-chloro-12-(3,4-dichlorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 4-chloro-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate?

The canonical SMILES for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylpropan-1-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylpropanenitrile;3,4-dichlorobenzoyl chloride;methane;propan-2-yl 3-bromo-2-oxopropanoate;propan-2-yl 4-chloro-12-(3,4-dichlorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 4-chloro-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate is C.C.CC(C)(C#N)c1c[nH]c2ncc(Cl)cc12.CC(C)(CN)c1c[nH]c2ncc(Cl)cc12.CC(C)OC(=O)C(=O)CBr.CC(C)OC(=O)C1=CN(C(=O)c2ccc(Cl)c(Cl)c2)CC(C)(C)c2c1[nH]c1ncc(Cl)cc21.CC(C)OC(=O)C1=CNCC(C)(C)c2c1[nH]c1ncc(Cl)cc21.O=C(Cl)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylpropan-1-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylpropanenitrile;3,4-dichlorobenzoyl chloride;methane;propan-2-yl 3-bromo-2-oxopropanoate;propan-2-yl 4-chloro-12-(3,4-dichlorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 4-chloro-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate?

The InChIKey is LXSDPORDCRLIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl3N3O3.C17H20ClN3O2.C11H14ClN3.C11H10ClN3.C7H3Cl3O.C6H9BrO3.2CH4/c1-12(2)33-23(32)16-10-30(22(31)13-5-6-17(26)18(27)7-13)11-24(3,4)19-15-8-14(25)9-28-21(15)29-20(16)19;1-9(2)23-16(22)12-7-19-8-17(3,4)13-11-5-10(18)6-20-15(11)21-14(12)13;2*1-11(2,6-13)9-5-15-10-8(9)3-7(12)4-14-10;8-5-2-1-4(7(10)11)3-6(5)9;1-4(2)10-6(9)5(8)3-7;;/h5-10,12H,11H2,1-4H3,(H,28,29);5-7,9,19H,8H2,1-4H3,(H,20,21);3-5H,6,13H2,1-2H3,(H,14,15);3-5H,1-2H3,(H,14,15);1-3H;4H,3H2,1-2H3;2*1H4.

What are the key properties of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylpropan-1-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylpropanenitrile;3,4-dichlorobenzoyl chloride;methane;propan-2-yl 3-bromo-2-oxopropanoate;propan-2-yl 4-chloro-12-(3,4-dichlorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 4-chloro-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate?

2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylpropan-1-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylpropanenitrile;3,4-dichlorobenzoyl chloride;methane;propan-2-yl 3-bromo-2-oxopropanoate;propan-2-yl 4-chloro-12-(3,4-dichlorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 4-chloro-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate has a molecular weight of 1734.60 g/mol, XLogP of 20.66, 12 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylpropan-1-amine;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylpropanenitrile;3,4-dichlorobenzoyl chloride;methane;propan-2-yl 3-bromo-2-oxopropanoate;propan-2-yl 4-chloro-12-(3,4-dichlorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 4-chloro-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate is sourced from PubChem (CID 159487058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).