1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-morpholin-4-ylethanone;3-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanoic acid;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]acetamide

C94H94Br2N16O10 — CID 167706062

About 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-morpholin-4-ylethanone;3-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanoic acid;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]acetamide

1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-morpholin-4-ylethanone;3-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanoic acid;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]acetamide (PubChem CID 167706062) has the molecular formula C94H94Br2N16O10 and a molecular weight of 1767.70 g/mol. Its IUPAC name is 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-morpholin-4-ylethanone;3-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanoic acid;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]acetamide.

Molecular Properties

• Compound Name: 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-morpholin-4-ylethanone;3-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanoic acid;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]acetamide
• PubChem CID: 167706062
• Molecular Formula: C94H94Br2N16O10
• Molecular Weight: 1767.70 g/mol
• Exact Mass: 1764.57
• IUPAC Name: 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-morpholin-4-ylethanone;3-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanoic acid;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]acetamide
• SMILES: [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ccc(CC(N)=O)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3nc(C)c(CCC(=O)O)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCOCC3)c3ncc(Br)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/C26H28N4O3.C25H26N4O2.C22H21BrN4O3.C21H19BrN4O2/c1-17-19(7-12-24(32)33)15-22-26(28-17)25(23(31)16-29-13-5-4-6-14-29)18(2)30(22)21-10-8-20(27-3)9-11-21;1-17-25(23(30)16-28-12-4-3-5-13-28)21-11-6-18(15-24(26)31)14-22(21)29(17)20-9-7-19(27-2)8-10-20;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;1-14-20(19(27)13-25-7-9-28-10-8-25)21-18(11-15(22)12-24-21)26(14)17-5-3-16(23-2)4-6-17/h8-11,15H,4-7,12-14,16H2,1-2H3,(H,32,33);6-11,14H,3-5,12-13,15-16H2,1H3,(H2,26,31);3-6,9-10,18-19,28-29H,7-8,11-12H2,1H3;3-6,11-12H,7-10,13H2,1H3/t;;18-,19-;/m..0./s1
• InChIKey: ZCVGOXKPCGSLGY-NCNZTVCXSA-N
• XLogP: 16.48
• TPSA: 287.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 21
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1767.70
LogP ≤ 5	16.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

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-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-morpholin-4-ylethanone;3-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanoic acid;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]acetamide?

The IUPAC name of 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-morpholin-4-ylethanone;3-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanoic acid;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]acetamide (CID 167706062) is 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-morpholin-4-ylethanone;3-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanoic acid;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]acetamide.

What is the SMILES notation for 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-morpholin-4-ylethanone;3-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanoic acid;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]acetamide?

The canonical SMILES for 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-morpholin-4-ylethanone;3-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanoic acid;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]acetamide is [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ccc(CC(N)=O)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3nc(C)c(CCC(=O)O)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCOCC3)c3ncc(Br)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-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-morpholin-4-ylethanone;3-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanoic acid;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]acetamide?

The InChIKey is ZCVGOXKPCGSLGY-NCNZTVCXSA-N. The full InChI is InChI=1S/C26H28N4O3.C25H26N4O2.C22H21BrN4O3.C21H19BrN4O2/c1-17-19(7-12-24(32)33)15-22-26(28-17)25(23(31)16-29-13-5-4-6-14-29)18(2)30(22)21-10-8-20(27-3)9-11-21;1-17-25(23(30)16-28-12-4-3-5-13-28)21-11-6-18(15-24(26)31)14-22(21)29(17)20-9-7-19(27-2)8-10-20;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;1-14-20(19(27)13-25-7-9-28-10-8-25)21-18(11-15(22)12-24-21)26(14)17-5-3-16(23-2)4-6-17/h8-11,15H,4-7,12-14,16H2,1-2H3,(H,32,33);6-11,14H,3-5,12-13,15-16H2,1H3,(H2,26,31);3-6,9-10,18-19,28-29H,7-8,11-12H2,1H3;3-6,11-12H,7-10,13H2,1H3/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-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-morpholin-4-ylethanone;3-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanoic acid;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]acetamide?

1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-morpholin-4-ylethanone;3-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanoic acid;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]acetamide has a molecular weight of 1767.70 g/mol, XLogP of 16.48, 21 rotatable bonds, 4 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-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-morpholin-4-ylethanone;3-[1-(4-isocyanophenyl)-2,5-dimethyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanoic acid;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]acetamide is sourced from PubChem (CID 167706062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).