1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]ethanone;1-[6-ethenyl-1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[6-(2-hydroxyethyl)-1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone

C94H95BrN14O8 — CID 167642807

About 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]ethanone;1-[6-ethenyl-1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[6-(2-hydroxyethyl)-1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone

1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]ethanone;1-[6-ethenyl-1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[6-(2-hydroxyethyl)-1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone (PubChem CID 167642807) has the molecular formula C94H95BrN14O8 and a molecular weight of 1628.79 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;1-[6-ethenyl-1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[6-(2-hydroxyethyl)-1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone.

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;1-[6-ethenyl-1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[6-(2-hydroxyethyl)-1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone
• PubChem CID: 167642807
• Molecular Formula: C94H95BrN14O8
• Molecular Weight: 1628.79 g/mol
• Exact Mass: 1626.66
• 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;1-[6-ethenyl-1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[6-(2-hydroxyethyl)-1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone
• SMILES: [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)CC3)c3ncccc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ccc(C=C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ccc(CCO)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/C25H27N3O2.C25H25N3O.C22H21BrN4O3.C22H22N4O2/c1-18-25(24(30)17-27-13-4-3-5-14-27)22-11-6-19(12-15-29)16-23(22)28(18)21-9-7-20(26-2)8-10-21;1-4-19-8-13-22-23(16-19)28(21-11-9-20(26-3)10-12-21)18(2)25(22)24(29)17-27-14-6-5-7-15-27;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;1-15-21(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/h6-11,16,29H,3-5,12-15,17H2,1H3;4,8-13,16H,1,5-7,14-15,17H2,2H3;3-6,9-10,18-19,28-29H,7-8,11-12H2,1H3;3-8,11,18,27H,9-10,12-14H2,1H3/t;;18-,19+;/m..0./s1
• InChIKey: PKGQDMNMYGSWGG-MNSFWPJCSA-N
• XLogP: 17.28
• TPSA: 225.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1628.79
LogP ≤ 5	17.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

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-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]ethanone;1-[6-ethenyl-1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[6-(2-hydroxyethyl)-1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone?

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;1-[6-ethenyl-1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[6-(2-hydroxyethyl)-1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone (CID 167642807) is 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]ethanone;1-[6-ethenyl-1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[6-(2-hydroxyethyl)-1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;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-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]ethanone;1-[6-ethenyl-1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[6-(2-hydroxyethyl)-1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone?

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;1-[6-ethenyl-1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[6-(2-hydroxyethyl)-1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone is [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)CC3)c3ncccc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ccc(C=C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ccc(CCO)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;1-[6-ethenyl-1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[6-(2-hydroxyethyl)-1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone?

The InChIKey is PKGQDMNMYGSWGG-MNSFWPJCSA-N. The full InChI is InChI=1S/C25H27N3O2.C25H25N3O.C22H21BrN4O3.C22H22N4O2/c1-18-25(24(30)17-27-13-4-3-5-14-27)22-11-6-19(12-15-29)16-23(22)28(18)21-9-7-20(26-2)8-10-21;1-4-19-8-13-22-23(16-19)28(21-11-9-20(26-3)10-12-21)18(2)25(22)24(29)17-27-14-6-5-7-15-27;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;1-15-21(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/h6-11,16,29H,3-5,12-15,17H2,1H3;4,8-13,16H,1,5-7,14-15,17H2,2H3;3-6,9-10,18-19,28-29H,7-8,11-12H2,1H3;3-8,11,18,27H,9-10,12-14H2,1H3/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;1-[6-ethenyl-1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[6-(2-hydroxyethyl)-1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone?

1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]ethanone;1-[6-ethenyl-1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[6-(2-hydroxyethyl)-1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone has a molecular weight of 1628.79 g/mol, XLogP of 17.28, 19 rotatable bonds, 4 hydrogen bond donors, and 18 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;1-[6-ethenyl-1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;1-[6-(2-hydroxyethyl)-1-(4-isocyanophenyl)-2-methylindol-3-yl]-2-piperidin-1-ylethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone is sourced from PubChem (CID 167642807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).