1-[1-(4-chlorophenyl)-6-[2-(ethylamino)ethyl]-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;2-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone

C93H101ClN16O8 — CID 161070820

About 1-[1-(4-chlorophenyl)-6-[2-(ethylamino)ethyl]-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;2-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone

1-[1-(4-chlorophenyl)-6-[2-(ethylamino)ethyl]-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;2-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone (PubChem CID 161070820) has the molecular formula C93H101ClN16O8 and a molecular weight of 1616.45 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-6-[2-(ethylamino)ethyl]-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;2-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[1-(4-chlorophenyl)-6-[2-(ethylamino)ethyl]-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;2-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone
• PubChem CID: 161070820
• Molecular Formula: C93H101ClN16O8
• Molecular Weight: 1616.45 g/mol
• Exact Mass: 1614.83
• IUPAC Name: 1-[1-(4-chlorophenyl)-6-[2-(ethylamino)ethyl]-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;2-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone
• SMILES: CCNCCc1cnc2c(C(=O)CN3CCC(O)CC3)c(C)n(-c3ccc(Cl)cc3)c2c1.[2H]C1([2H])N(CC(=O)c2c(C)n(-c3ccc([N+]#[C-])cc3)c3cc(C)cnc23)C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H].[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)CC3)c3ncccc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CC[C@H](O)[C@H](O)C3)c3ncc(C)cc32)cc1
• InChI: InChI=1S/C25H31ClN4O2.C23H24N4O3.C23H24N4O.C22H22N4O2/c1-3-27-11-8-18-14-22-25(28-15-18)24(23(32)16-29-12-9-21(31)10-13-29)17(2)30(22)20-6-4-19(26)5-7-20;1-14-10-18-23(25-11-14)22(21(30)13-26-9-8-19(28)20(29)12-26)15(2)27(18)17-6-4-16(24-3)5-7-17;1-16-13-20-23(25-14-16)22(21(28)15-26-11-5-4-6-12-26)17(2)27(20)19-9-7-18(24-3)8-10-19;1-15-21(20(28)14-25-12-9-18(27)10-13-25)22-19(4-3-11-24-22)26(15)17-7-5-16(23-2)6-8-17/h4-7,14-15,21,27,31H,3,8-13,16H2,1-2H3;4-7,10-11,19-20,28-29H,8-9,12-13H2,1-2H3;7-10,13-14H,4-6,11-12,15H2,1-2H3;3-8,11,18,27H,9-10,12-14H2,1H3/t;19-,20+;;/m.0../s1/i;;4D2,5D2,6D2,11D2,12D2
• InChIKey: UEPZWTMNIDMIBZ-IHOYZMEOSA-N
• XLogP: 14.97
• TPSA: 258.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1616.45
LogP ≤ 5	14.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)-6-[2-(ethylamino)ethyl]-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;2-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone?

The IUPAC name of 1-[1-(4-chlorophenyl)-6-[2-(ethylamino)ethyl]-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;2-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone (CID 161070820) is 1-[1-(4-chlorophenyl)-6-[2-(ethylamino)ethyl]-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;2-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone.

What is the SMILES notation for 1-[1-(4-chlorophenyl)-6-[2-(ethylamino)ethyl]-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;2-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone?

The canonical SMILES for 1-[1-(4-chlorophenyl)-6-[2-(ethylamino)ethyl]-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;2-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone is CCNCCc1cnc2c(C(=O)CN3CCC(O)CC3)c(C)n(-c3ccc(Cl)cc3)c2c1.[2H]C1([2H])N(CC(=O)c2c(C)n(-c3ccc([N+]#[C-])cc3)c3cc(C)cnc23)C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H].[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)CC3)c3ncccc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CC[C@H](O)[C@H](O)C3)c3ncc(C)cc32)cc1.

What is the InChIKey of 1-[1-(4-chlorophenyl)-6-[2-(ethylamino)ethyl]-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;2-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone?

The InChIKey is UEPZWTMNIDMIBZ-IHOYZMEOSA-N. The full InChI is InChI=1S/C25H31ClN4O2.C23H24N4O3.C23H24N4O.C22H22N4O2/c1-3-27-11-8-18-14-22-25(28-15-18)24(23(32)16-29-12-9-21(31)10-13-29)17(2)30(22)20-6-4-19(26)5-7-20;1-14-10-18-23(25-11-14)22(21(30)13-26-9-8-19(28)20(29)12-26)15(2)27(18)17-6-4-16(24-3)5-7-17;1-16-13-20-23(25-14-16)22(21(28)15-26-11-5-4-6-12-26)17(2)27(20)19-9-7-18(24-3)8-10-19;1-15-21(20(28)14-25-12-9-18(27)10-13-25)22-19(4-3-11-24-22)26(15)17-7-5-16(23-2)6-8-17/h4-7,14-15,21,27,31H,3,8-13,16H2,1-2H3;4-7,10-11,19-20,28-29H,8-9,12-13H2,1-2H3;7-10,13-14H,4-6,11-12,15H2,1-2H3;3-8,11,18,27H,9-10,12-14H2,1H3/t;19-,20+;;/m.0../s1/i;;4D2,5D2,6D2,11D2,12D2;.

What are the key properties of 1-[1-(4-chlorophenyl)-6-[2-(ethylamino)ethyl]-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;2-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone?

1-[1-(4-chlorophenyl)-6-[2-(ethylamino)ethyl]-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;2-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone has a molecular weight of 1616.45 g/mol, XLogP of 14.97, 20 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(4-chlorophenyl)-6-[2-(ethylamino)ethyl]-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(4-hydroxypiperidin-1-yl)ethanone;2-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone is sourced from PubChem (CID 161070820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).