1-[6-(aminomethyl)-1-(4-chlorophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;bis(1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone)

C69H72Br2ClN11O5 — CID 167693062

About 1-[6-(aminomethyl)-1-(4-chlorophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;bis(1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone)

1-[6-(aminomethyl)-1-(4-chlorophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;bis(1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone) (PubChem CID 167693062) has the molecular formula C69H72Br2ClN11O5 and a molecular weight of 1330.67 g/mol. Its IUPAC name is 1-[6-(aminomethyl)-1-(4-chlorophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;bis(1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone).

Molecular Properties

• Compound Name: 1-[6-(aminomethyl)-1-(4-chlorophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;bis(1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone)
• PubChem CID: 167693062
• Molecular Formula: C69H72Br2ClN11O5
• Molecular Weight: 1330.67 g/mol
• Exact Mass: 1327.38
• IUPAC Name: 1-[6-(aminomethyl)-1-(4-chlorophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;bis(1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone)
• SMILES: Cc1c(C(=O)CN2CCCCC2)c2ccc(CN)cc2n1-c1ccc(Cl)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(CO)CC3)c3ncc(Br)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(CO)CC3)c3ncc(Br)cc32)cc1
• InChI: InChI=1S/2C23H23BrN4O2.C23H26ClN3O/c2*1-15-22(21(30)13-27-9-7-16(14-29)8-10-27)23-20(11-17(24)12-26-23)28(15)19-5-3-18(25-2)4-6-19;1-16-23(22(28)15-26-11-3-2-4-12-26)20-10-5-17(14-25)13-21(20)27(16)19-8-6-18(24)7-9-19/h2*3-6,11-12,16,29H,7-10,13-14H2,1H3;5-10,13H,2-4,11-12,14-15,25H2,1H3
• InChIKey: XFVUKCBQJDFJAD-UHFFFAOYSA-N
• XLogP: 13.79
• TPSA: 176.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1330.67
LogP ≤ 5	13.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-(aminomethyl)-1-(4-chlorophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;bis(1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone)?

The IUPAC name of 1-[6-(aminomethyl)-1-(4-chlorophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;bis(1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone) (CID 167693062) is 1-[6-(aminomethyl)-1-(4-chlorophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;bis(1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone).

What is the SMILES notation for 1-[6-(aminomethyl)-1-(4-chlorophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;bis(1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone)?

The canonical SMILES for 1-[6-(aminomethyl)-1-(4-chlorophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;bis(1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone) is Cc1c(C(=O)CN2CCCCC2)c2ccc(CN)cc2n1-c1ccc(Cl)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(CO)CC3)c3ncc(Br)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(CO)CC3)c3ncc(Br)cc32)cc1.

What is the InChIKey of 1-[6-(aminomethyl)-1-(4-chlorophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;bis(1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone)?

The InChIKey is XFVUKCBQJDFJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H23BrN4O2.C23H26ClN3O/c2*1-15-22(21(30)13-27-9-7-16(14-29)8-10-27)23-20(11-17(24)12-26-23)28(15)19-5-3-18(25-2)4-6-19;1-16-23(22(28)15-26-11-3-2-4-12-26)20-10-5-17(14-25)13-21(20)27(16)19-8-6-18(24)7-9-19/h2*3-6,11-12,16,29H,7-10,13-14H2,1H3;5-10,13H,2-4,11-12,14-15,25H2,1H3.

What are the key properties of 1-[6-(aminomethyl)-1-(4-chlorophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;bis(1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone)?

1-[6-(aminomethyl)-1-(4-chlorophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;bis(1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone) has a molecular weight of 1330.67 g/mol, XLogP of 13.79, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(aminomethyl)-1-(4-chlorophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;bis(1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone) is sourced from PubChem (CID 167693062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).