1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]ethanone;2-[1-(4-chlorophenyl)-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-6-yl]ethanesulfonamide;1-[[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]imidazolidine-2,4-dione

C71H74BrClN14O11S — CID 167658960

About 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]ethanone;2-[1-(4-chlorophenyl)-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-6-yl]ethanesulfonamide;1-[[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]imidazolidine-2,4-dione

1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]ethanone;2-[1-(4-chlorophenyl)-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-6-yl]ethanesulfonamide;1-[[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]imidazolidine-2,4-dione (PubChem CID 167658960) has the molecular formula C71H74BrClN14O11S and a molecular weight of 1446.88 g/mol. Its IUPAC name is 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]ethanone;2-[1-(4-chlorophenyl)-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-6-yl]ethanesulfonamide;1-[[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]ethanone;2-[1-(4-chlorophenyl)-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-6-yl]ethanesulfonamide;1-[[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]imidazolidine-2,4-dione
• PubChem CID: 167658960
• Molecular Formula: C71H74BrClN14O11S
• Molecular Weight: 1446.88 g/mol
• Exact Mass: 1444.43
• IUPAC Name: 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]ethanone;2-[1-(4-chlorophenyl)-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-6-yl]ethanesulfonamide;1-[[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]imidazolidine-2,4-dione
• SMILES: Cc1c(C(=O)CN2CCC(O)CC2)c2ncc(CCS(N)(=O)=O)cc2n1-c1ccc(Cl)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)CC3)c3ncc(CN4CC(=O)NC4=O)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CC[C@H](O)[C@H](O)C3)c3ncc(Br)cc32)cc1
• InChI: InChI=1S/C26H26N6O4.C23H27ClN4O4S.C22H21BrN4O3/c1-16-24(22(34)14-30-9-7-20(33)8-10-30)25-21(32(16)19-5-3-18(27-2)4-6-19)11-17(12-28-25)13-31-15-23(35)29-26(31)36;1-15-22(21(30)14-27-9-6-19(29)7-10-27)23-20(28(15)18-4-2-17(24)3-5-18)12-16(13-26-23)8-11-33(25,31)32;1-13-21(20(30)12-26-8-7-18(28)19(29)11-26)22-17(9-14(23)10-25-22)27(13)16-5-3-15(24-2)4-6-16/h3-6,11-12,20,33H,7-10,13-15H2,1H3,(H,29,35,36);2-5,12-13,19,29H,6-11,14H2,1H3,(H2,25,31,32);3-6,9-10,18-19,28-29H,7-8,11-12H2,1H3/t;;18-,19+/m..0/s1
• InChIKey: RREXIINQRWDOOI-WFAKJLKFSA-N
• XLogP: 8.29
• TPSA: 313.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1446.88
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', '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-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]ethanone;2-[1-(4-chlorophenyl)-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-6-yl]ethanesulfonamide;1-[[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]imidazolidine-2,4-dione?

The IUPAC name of 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]ethanone;2-[1-(4-chlorophenyl)-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-6-yl]ethanesulfonamide;1-[[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]imidazolidine-2,4-dione (CID 167658960) is 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]ethanone;2-[1-(4-chlorophenyl)-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-6-yl]ethanesulfonamide;1-[[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]imidazolidine-2,4-dione.

What is the SMILES notation for 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]ethanone;2-[1-(4-chlorophenyl)-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-6-yl]ethanesulfonamide;1-[[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]imidazolidine-2,4-dione?

The canonical SMILES for 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]ethanone;2-[1-(4-chlorophenyl)-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-6-yl]ethanesulfonamide;1-[[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]imidazolidine-2,4-dione is Cc1c(C(=O)CN2CCC(O)CC2)c2ncc(CCS(N)(=O)=O)cc2n1-c1ccc(Cl)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)CC3)c3ncc(CN4CC(=O)NC4=O)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CC[C@H](O)[C@H](O)C3)c3ncc(Br)cc32)cc1.

What is the InChIKey of 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]ethanone;2-[1-(4-chlorophenyl)-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-6-yl]ethanesulfonamide;1-[[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]imidazolidine-2,4-dione?

The InChIKey is RREXIINQRWDOOI-WFAKJLKFSA-N. The full InChI is InChI=1S/C26H26N6O4.C23H27ClN4O4S.C22H21BrN4O3/c1-16-24(22(34)14-30-9-7-20(33)8-10-30)25-21(32(16)19-5-3-18(27-2)4-6-19)11-17(12-28-25)13-31-15-23(35)29-26(31)36;1-15-22(21(30)14-27-9-6-19(29)7-10-27)23-20(28(15)18-4-2-17(24)3-5-18)12-16(13-26-23)8-11-33(25,31)32;1-13-21(20(30)12-26-8-7-18(28)19(29)11-26)22-17(9-14(23)10-25-22)27(13)16-5-3-15(24-2)4-6-16/h3-6,11-12,20,33H,7-10,13-15H2,1H3,(H,29,35,36);2-5,12-13,19,29H,6-11,14H2,1H3,(H2,25,31,32);3-6,9-10,18-19,28-29H,7-8,11-12H2,1H3/t;;18-,19+/m..0/s1.

What are the key properties of 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]ethanone;2-[1-(4-chlorophenyl)-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-6-yl]ethanesulfonamide;1-[[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]imidazolidine-2,4-dione?

1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]ethanone;2-[1-(4-chlorophenyl)-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-6-yl]ethanesulfonamide;1-[[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]imidazolidine-2,4-dione has a molecular weight of 1446.88 g/mol, XLogP of 8.29, 17 rotatable bonds, 6 hydrogen bond donors, and 20 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-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]ethanone;2-[1-(4-chlorophenyl)-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-6-yl]ethanesulfonamide;1-[[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 167658960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).