1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(oxazinan-2-yl)ethanone;1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-one;N-(2-ethenylsulfonylethyl)-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-[2-[(E)-prop-1-enyl]sulfonylethyl]acetamide

C100H102Br2N18O12S2 — CID 167604578

About 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(oxazinan-2-yl)ethanone;1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-one;N-(2-ethenylsulfonylethyl)-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-[2-[(E)-prop-1-enyl]sulfonylethyl]acetamide

1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(oxazinan-2-yl)ethanone;1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-one;N-(2-ethenylsulfonylethyl)-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-[2-[(E)-prop-1-enyl]sulfonylethyl]acetamide (PubChem CID 167604578) has the molecular formula C100H102Br2N18O12S2 and a molecular weight of 1971.97 g/mol. Its IUPAC name is 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(oxazinan-2-yl)ethanone;1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-one;N-(2-ethenylsulfonylethyl)-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-[2-[(E)-prop-1-enyl]sulfonylethyl]acetamide.

Molecular Properties

• Compound Name: 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(oxazinan-2-yl)ethanone;1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-one;N-(2-ethenylsulfonylethyl)-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-[2-[(E)-prop-1-enyl]sulfonylethyl]acetamide
• PubChem CID: 167604578
• Molecular Formula: C100H102Br2N18O12S2
• Molecular Weight: 1971.97 g/mol
• Exact Mass: 1968.57
• IUPAC Name: 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(oxazinan-2-yl)ethanone;1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-one;N-(2-ethenylsulfonylethyl)-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-[2-[(E)-prop-1-enyl]sulfonylethyl]acetamide
• SMILES: [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCC(=O)C3)c3ncc(Br)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CC(=O)NCCS(=O)(=O)/C=C/C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CC(=O)NCCS(=O)(=O)C=C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCO3)c3ncc(Br)cc32)cc1
• InChI: InChI=1S/C29H33N5O4S.C28H31N5O4S.C22H19BrN4O2.C21H19BrN4O2/c1-4-15-39(37,38)16-12-31-27(36)18-22-17-25-29(32-19-22)28(26(35)20-33-13-6-5-7-14-33)21(2)34(25)24-10-8-23(30-3)9-11-24;1-4-38(36,37)15-12-30-26(35)17-21-16-24-28(31-18-21)27(25(34)19-32-13-6-5-7-14-32)20(2)33(24)23-10-8-22(29-3)9-11-23;1-14-21(20(29)13-26-9-3-4-18(28)12-26)22-19(10-15(23)11-25-22)27(14)17-7-5-16(24-2)6-8-17;1-14-20(19(27)13-25-9-3-4-10-28-25)21-18(11-15(22)12-24-21)26(14)17-7-5-16(23-2)6-8-17/h4,8-11,15,17,19H,5-7,12-14,16,18,20H2,1-2H3,(H,31,36);4,8-11,16,18H,1,5-7,12-15,17,19H2,2H3,(H,30,35);5-8,10-11H,3-4,9,12-13H2,1H3;5-8,11-12H,3-4,9-10,13H2,1H3/b15-4+
• InChIKey: KEXSIOLAERWDLN-GQVWGMBYSA-N
• XLogP: 17.28
• TPSA: 322.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 28
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1971.97
LogP ≤ 5	17.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

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-(oxazinan-2-yl)ethanone;1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-one;N-(2-ethenylsulfonylethyl)-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-[2-[(E)-prop-1-enyl]sulfonylethyl]acetamide?

The IUPAC name of 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(oxazinan-2-yl)ethanone;1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-one;N-(2-ethenylsulfonylethyl)-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-[2-[(E)-prop-1-enyl]sulfonylethyl]acetamide (CID 167604578) is 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(oxazinan-2-yl)ethanone;1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-one;N-(2-ethenylsulfonylethyl)-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-[2-[(E)-prop-1-enyl]sulfonylethyl]acetamide.

What is the SMILES notation for 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(oxazinan-2-yl)ethanone;1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-one;N-(2-ethenylsulfonylethyl)-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-[2-[(E)-prop-1-enyl]sulfonylethyl]acetamide?

The canonical SMILES for 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(oxazinan-2-yl)ethanone;1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-one;N-(2-ethenylsulfonylethyl)-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-[2-[(E)-prop-1-enyl]sulfonylethyl]acetamide is [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCC(=O)C3)c3ncc(Br)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CC(=O)NCCS(=O)(=O)/C=C/C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CC(=O)NCCS(=O)(=O)C=C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCO3)c3ncc(Br)cc32)cc1.

What is the InChIKey of 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(oxazinan-2-yl)ethanone;1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-one;N-(2-ethenylsulfonylethyl)-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-[2-[(E)-prop-1-enyl]sulfonylethyl]acetamide?

The InChIKey is KEXSIOLAERWDLN-GQVWGMBYSA-N. The full InChI is InChI=1S/C29H33N5O4S.C28H31N5O4S.C22H19BrN4O2.C21H19BrN4O2/c1-4-15-39(37,38)16-12-31-27(36)18-22-17-25-29(32-19-22)28(26(35)20-33-13-6-5-7-14-33)21(2)34(25)24-10-8-23(30-3)9-11-24;1-4-38(36,37)15-12-30-26(35)17-21-16-24-28(31-18-21)27(25(34)19-32-13-6-5-7-14-32)20(2)33(24)23-10-8-22(29-3)9-11-23;1-14-21(20(29)13-26-9-3-4-18(28)12-26)22-19(10-15(23)11-25-22)27(14)17-7-5-16(24-2)6-8-17;1-14-20(19(27)13-25-9-3-4-10-28-25)21-18(11-15(22)12-24-21)26(14)17-7-5-16(23-2)6-8-17/h4,8-11,15,17,19H,5-7,12-14,16,18,20H2,1-2H3,(H,31,36);4,8-11,16,18H,1,5-7,12-15,17,19H2,2H3,(H,30,35);5-8,10-11H,3-4,9,12-13H2,1H3;5-8,11-12H,3-4,9-10,13H2,1H3/b15-4+;;;.

What are the key properties of 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(oxazinan-2-yl)ethanone;1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-one;N-(2-ethenylsulfonylethyl)-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-[2-[(E)-prop-1-enyl]sulfonylethyl]acetamide?

1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-(oxazinan-2-yl)ethanone;1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-one;N-(2-ethenylsulfonylethyl)-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-[2-[(E)-prop-1-enyl]sulfonylethyl]acetamide has a molecular weight of 1971.97 g/mol, XLogP of 17.28, 28 rotatable bonds, 2 hydrogen bond donors, and 24 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-(oxazinan-2-yl)ethanone;1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-one;N-(2-ethenylsulfonylethyl)-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]-N-[2-[(E)-prop-1-enyl]sulfonylethyl]acetamide is sourced from PubChem (CID 167604578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).