1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone;3-[3-[2-(3,4-dihydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide;3-[3-[2-(3,5-dihydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide;1-[1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone

C96H101BrN18O10 — CID 167701800

About 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone;3-[3-[2-(3,4-dihydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide;3-[3-[2-(3,5-dihydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide;1-[1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone

1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone;3-[3-[2-(3,4-dihydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide;3-[3-[2-(3,5-dihydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide;1-[1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone (PubChem CID 167701800) has the molecular formula C96H101BrN18O10 and a molecular weight of 1746.88 g/mol. Its IUPAC name is 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone;3-[3-[2-(3,4-dihydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide;3-[3-[2-(3,5-dihydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide;1-[1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone.

Molecular Properties

• Compound Name: 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone;3-[3-[2-(3,4-dihydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide;3-[3-[2-(3,5-dihydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide;1-[1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone
• PubChem CID: 167701800
• Molecular Formula: C96H101BrN18O10
• Molecular Weight: 1746.88 g/mol
• Exact Mass: 1744.71
• IUPAC Name: 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone;3-[3-[2-(3,4-dihydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide;3-[3-[2-(3,5-dihydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide;1-[1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone
• SMILES: [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CC(O)CC(O)C3)c3ncc(CCC(N)=O)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)C(O)C3)c3ncc(CCC(N)=O)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncccc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3[C@H](C)CCC[C@H]3C)c3ncc(Br)cc32)cc1
• InChI: InChI=1S/2C25H27N5O4.C24H25BrN4O.C22H22N4O/c1-15-24(22(33)14-29-12-19(31)10-20(32)13-29)25-21(9-16(11-28-25)3-8-23(26)34)30(15)18-6-4-17(27-2)5-7-18;1-15-24(22(33)14-29-10-9-20(31)21(32)13-29)25-19(11-16(12-28-25)3-8-23(26)34)30(15)18-6-4-17(27-2)5-7-18;1-15-6-5-7-16(2)28(15)14-22(30)23-17(3)29(20-10-8-19(26-4)9-11-20)21-12-18(25)13-27-24(21)23;1-16-21(20(27)15-25-13-4-3-5-14-25)22-19(7-6-12-24-22)26(16)18-10-8-17(23-2)9-11-18/h4-7,9,11,19-20,31-32H,3,8,10,12-14H2,1H3,(H2,26,34);4-7,11-12,20-21,31-32H,3,8-10,13-14H2,1H3,(H2,26,34);8-13,15-16H,5-7,14H2,1-3H3;6-12H,3-5,13-15H2,1H3/t;;15-,16-;/m..1./s1
• InChIKey: YMQVSIMSHMJLCK-SZPWEAQLSA-N
• XLogP: 14.47
• TPSA: 337.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1746.88
LogP ≤ 5	14.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone;3-[3-[2-(3,4-dihydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide;3-[3-[2-(3,5-dihydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide;1-[1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone?

The IUPAC name of 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone;3-[3-[2-(3,4-dihydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide;3-[3-[2-(3,5-dihydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide;1-[1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone (CID 167701800) is 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone;3-[3-[2-(3,4-dihydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide;3-[3-[2-(3,5-dihydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide;1-[1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone.

What is the SMILES notation for 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone;3-[3-[2-(3,4-dihydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide;3-[3-[2-(3,5-dihydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide;1-[1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone?

The canonical SMILES for 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone;3-[3-[2-(3,4-dihydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide;3-[3-[2-(3,5-dihydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide;1-[1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone is [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CC(O)CC(O)C3)c3ncc(CCC(N)=O)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)C(O)C3)c3ncc(CCC(N)=O)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncccc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3[C@H](C)CCC[C@H]3C)c3ncc(Br)cc32)cc1.

What is the InChIKey of 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone;3-[3-[2-(3,4-dihydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide;3-[3-[2-(3,5-dihydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide;1-[1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone?

The InChIKey is YMQVSIMSHMJLCK-SZPWEAQLSA-N. The full InChI is InChI=1S/2C25H27N5O4.C24H25BrN4O.C22H22N4O/c1-15-24(22(33)14-29-12-19(31)10-20(32)13-29)25-21(9-16(11-28-25)3-8-23(26)34)30(15)18-6-4-17(27-2)5-7-18;1-15-24(22(33)14-29-10-9-20(31)21(32)13-29)25-19(11-16(12-28-25)3-8-23(26)34)30(15)18-6-4-17(27-2)5-7-18;1-15-6-5-7-16(2)28(15)14-22(30)23-17(3)29(20-10-8-19(26-4)9-11-20)21-12-18(25)13-27-24(21)23;1-16-21(20(27)15-25-13-4-3-5-14-25)22-19(7-6-12-24-22)26(16)18-10-8-17(23-2)9-11-18/h4-7,9,11,19-20,31-32H,3,8,10,12-14H2,1H3,(H2,26,34);4-7,11-12,20-21,31-32H,3,8-10,13-14H2,1H3,(H2,26,34);8-13,15-16H,5-7,14H2,1-3H3;6-12H,3-5,13-15H2,1H3/t;;15-,16-;/m..1./s1.

What are the key properties of 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone;3-[3-[2-(3,4-dihydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide;3-[3-[2-(3,5-dihydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide;1-[1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone?

1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone;3-[3-[2-(3,4-dihydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide;3-[3-[2-(3,5-dihydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide;1-[1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone has a molecular weight of 1746.88 g/mol, XLogP of 14.47, 22 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone;3-[3-[2-(3,4-dihydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide;3-[3-[2-(3,5-dihydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide;1-[1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone is sourced from PubChem (CID 167701800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).