1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(2,2-dimethylpyrrolidin-1-yl)ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;N-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-5-yl]methyl]acetamide

C95H98Br2N16O5 — CID 167542642

About 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(2,2-dimethylpyrrolidin-1-yl)ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;N-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-5-yl]methyl]acetamide

1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(2,2-dimethylpyrrolidin-1-yl)ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;N-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-5-yl]methyl]acetamide (PubChem CID 167542642) has the molecular formula C95H98Br2N16O5 and a molecular weight of 1703.74 g/mol. Its IUPAC name is 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(2,2-dimethylpyrrolidin-1-yl)ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;N-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-5-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(2,2-dimethylpyrrolidin-1-yl)ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;N-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-5-yl]methyl]acetamide
• PubChem CID: 167542642
• Molecular Formula: C95H98Br2N16O5
• Molecular Weight: 1703.74 g/mol
• Exact Mass: 1700.63
• IUPAC Name: 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(2,2-dimethylpyrrolidin-1-yl)ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;N-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-5-yl]methyl]acetamide
• SMILES: [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCC3(C)C)c3ncc(Br)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3cc(CNC(C)=O)ccc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCC[C@H]3C)c3ncc(Br)cc32)cc1
• InChI: InChI=1S/C26H28N4O2.2C23H23BrN4O.C23H24N4O/c1-18-26(25(32)17-29-13-5-4-6-14-29)23-15-20(16-28-19(2)31)7-12-24(23)30(18)22-10-8-21(27-3)9-11-22;1-15-21(20(29)14-27-11-5-10-23(27,2)3)22-19(12-16(24)13-26-22)28(15)18-8-6-17(25-4)7-9-18;1-15-6-4-5-11-27(15)14-21(29)22-16(2)28(19-9-7-18(25-3)8-10-19)20-12-17(24)13-26-23(20)22;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/h7-12,15H,4-6,13-14,16-17H2,1-2H3,(H,28,31);6-9,12-13H,5,10-11,14H2,1-3H3;7-10,12-13,15H,4-6,11,14H2,1-2H3;7-10,13-14H,4-6,11-12,15H2,1-2H3/t;;15-;/m..1./s1
• InChIKey: BJUHMKCHJQHXAR-INFGGBCXSA-N
• XLogP: 21.06
• TPSA: 186.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1703.74
LogP ≤ 5	21.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

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-(2,2-dimethylpyrrolidin-1-yl)ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;N-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-5-yl]methyl]acetamide?

The IUPAC name of 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(2,2-dimethylpyrrolidin-1-yl)ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;N-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-5-yl]methyl]acetamide (CID 167542642) is 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(2,2-dimethylpyrrolidin-1-yl)ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;N-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-5-yl]methyl]acetamide.

What is the SMILES notation for 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(2,2-dimethylpyrrolidin-1-yl)ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;N-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-5-yl]methyl]acetamide?

The canonical SMILES for 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(2,2-dimethylpyrrolidin-1-yl)ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;N-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-5-yl]methyl]acetamide is [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCC3(C)C)c3ncc(Br)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3cc(CNC(C)=O)ccc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCC[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-(2,2-dimethylpyrrolidin-1-yl)ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;N-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-5-yl]methyl]acetamide?

The InChIKey is BJUHMKCHJQHXAR-INFGGBCXSA-N. The full InChI is InChI=1S/C26H28N4O2.2C23H23BrN4O.C23H24N4O/c1-18-26(25(32)17-29-13-5-4-6-14-29)23-15-20(16-28-19(2)31)7-12-24(23)30(18)22-10-8-21(27-3)9-11-22;1-15-21(20(29)14-27-11-5-10-23(27,2)3)22-19(12-16(24)13-26-22)28(15)18-8-6-17(25-4)7-9-18;1-15-6-4-5-11-27(15)14-21(29)22-16(2)28(19-9-7-18(25-3)8-10-19)20-12-17(24)13-26-23(20)22;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/h7-12,15H,4-6,13-14,16-17H2,1-2H3,(H,28,31);6-9,12-13H,5,10-11,14H2,1-3H3;7-10,12-13,15H,4-6,11,14H2,1-2H3;7-10,13-14H,4-6,11-12,15H2,1-2H3/t;;15-;/m..1./s1.

What are the key properties of 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(2,2-dimethylpyrrolidin-1-yl)ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;N-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-5-yl]methyl]acetamide?

1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(2,2-dimethylpyrrolidin-1-yl)ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;N-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-5-yl]methyl]acetamide has a molecular weight of 1703.74 g/mol, XLogP of 21.06, 18 rotatable bonds, 1 hydrogen bond donors, and 16 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-(2,2-dimethylpyrrolidin-1-yl)ethanone;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone;N-[[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-5-yl]methyl]acetamide is sourced from PubChem (CID 167542642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).