2-[4-(aminomethyl)piperidin-1-yl]-1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;2-(dimethylamino)-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide

C72H77Br2N15O6 — CID 167660589

About 2-[4-(aminomethyl)piperidin-1-yl]-1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;2-(dimethylamino)-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide

2-[4-(aminomethyl)piperidin-1-yl]-1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;2-(dimethylamino)-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide (PubChem CID 167660589) has the molecular formula C72H77Br2N15O6 and a molecular weight of 1408.31 g/mol. Its IUPAC name is 2-[4-(aminomethyl)piperidin-1-yl]-1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;2-(dimethylamino)-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide.

Molecular Properties

• Compound Name: 2-[4-(aminomethyl)piperidin-1-yl]-1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;2-(dimethylamino)-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide
• PubChem CID: 167660589
• Molecular Formula: C72H77Br2N15O6
• Molecular Weight: 1408.31 g/mol
• Exact Mass: 1405.45
• IUPAC Name: 2-[4-(aminomethyl)piperidin-1-yl]-1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;2-(dimethylamino)-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide
• SMILES: [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(CN)CC3)c3ncc(Br)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)CC3)c3ncc(Br)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)CC3)c3ncc(CC(C(N)=O)N(C)C)cc32)cc1
• InChI: InChI=1S/C27H32N6O3.C23H24BrN5O.C22H21BrN4O2/c1-17-25(24(35)16-32-11-9-21(34)10-12-32)26-22(33(17)20-7-5-19(29-2)6-8-20)13-18(15-30-26)14-23(27(28)36)31(3)4;1-15-22(21(30)14-28-9-7-16(12-25)8-10-28)23-20(11-17(24)13-27-23)29(15)19-5-3-18(26-2)4-6-19;1-14-21(20(29)13-26-9-7-18(28)8-10-26)22-19(11-15(23)12-25-22)27(14)17-5-3-16(24-2)4-6-17/h5-8,13,15,21,23,34H,9-12,14,16H2,1,3-4H3,(H2,28,36);3-6,11,13,16H,7-10,12,14,25H2,1H3;3-6,11-12,18,28H,7-10,13H2,1H3
• InChIKey: RWZWVCMSYWPWBJ-UHFFFAOYSA-N
• XLogP: 11.27
• TPSA: 240.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1408.31
LogP ≤ 5	11.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)piperidin-1-yl]-1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;2-(dimethylamino)-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide?

The IUPAC name of 2-[4-(aminomethyl)piperidin-1-yl]-1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;2-(dimethylamino)-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide (CID 167660589) is 2-[4-(aminomethyl)piperidin-1-yl]-1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;2-(dimethylamino)-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide.

What is the SMILES notation for 2-[4-(aminomethyl)piperidin-1-yl]-1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;2-(dimethylamino)-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide?

The canonical SMILES for 2-[4-(aminomethyl)piperidin-1-yl]-1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;2-(dimethylamino)-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide is [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(CN)CC3)c3ncc(Br)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)CC3)c3ncc(Br)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)CC3)c3ncc(CC(C(N)=O)N(C)C)cc32)cc1.

What is the InChIKey of 2-[4-(aminomethyl)piperidin-1-yl]-1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;2-(dimethylamino)-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide?

The InChIKey is RWZWVCMSYWPWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3.C23H24BrN5O.C22H21BrN4O2/c1-17-25(24(35)16-32-11-9-21(34)10-12-32)26-22(33(17)20-7-5-19(29-2)6-8-20)13-18(15-30-26)14-23(27(28)36)31(3)4;1-15-22(21(30)14-28-9-7-16(12-25)8-10-28)23-20(11-17(24)13-27-23)29(15)19-5-3-18(26-2)4-6-19;1-14-21(20(29)13-26-9-7-18(28)8-10-26)22-19(11-15(23)12-25-22)27(14)17-5-3-16(24-2)4-6-17/h5-8,13,15,21,23,34H,9-12,14,16H2,1,3-4H3,(H2,28,36);3-6,11,13,16H,7-10,12,14,25H2,1H3;3-6,11-12,18,28H,7-10,13H2,1H3.

What are the key properties of 2-[4-(aminomethyl)piperidin-1-yl]-1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;2-(dimethylamino)-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide?

2-[4-(aminomethyl)piperidin-1-yl]-1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;2-(dimethylamino)-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide has a molecular weight of 1408.31 g/mol, XLogP of 11.27, 17 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(aminomethyl)piperidin-1-yl]-1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;2-(dimethylamino)-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide is sourced from PubChem (CID 167660589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).