2-(4-aminopiperidin-1-yl)-1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2,3-dihydroxy-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide;ethyl 2-[1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-yl]acetate

C73H76Br2N14O8 — CID 167570847

About 2-(4-aminopiperidin-1-yl)-1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2,3-dihydroxy-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide;ethyl 2-[1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-yl]acetate

2-(4-aminopiperidin-1-yl)-1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2,3-dihydroxy-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide;ethyl 2-[1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-yl]acetate (PubChem CID 167570847) has the molecular formula C73H76Br2N14O8 and a molecular weight of 1437.31 g/mol. Its IUPAC name is 2-(4-aminopiperidin-1-yl)-1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2,3-dihydroxy-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide;ethyl 2-[1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-yl]acetate.

Molecular Properties

• Compound Name: 2-(4-aminopiperidin-1-yl)-1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2,3-dihydroxy-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide;ethyl 2-[1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-yl]acetate
• PubChem CID: 167570847
• Molecular Formula: C73H76Br2N14O8
• Molecular Weight: 1437.31 g/mol
• Exact Mass: 1434.43
• IUPAC Name: 2-(4-aminopiperidin-1-yl)-1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2,3-dihydroxy-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide;ethyl 2-[1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-yl]acetate
• SMILES: [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(N)CC3)c3ncc(Br)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCC(CC(=O)OCC)C3)c3ncc(Br)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(C(O)C(O)C(N)=O)cc32)cc1
• InChI: InChI=1S/C26H27BrN4O3.C25H27N5O4.C22H22BrN5O/c1-4-34-24(33)12-18-6-5-11-30(15-18)16-23(32)25-17(2)31(21-9-7-20(28-3)8-10-21)22-13-19(27)14-29-26(22)25;1-15-21(20(31)14-29-10-4-3-5-11-29)22-19(30(15)18-8-6-17(27-2)7-9-18)12-16(13-28-22)23(32)24(33)25(26)34;1-14-21(20(29)13-27-9-7-16(24)8-10-27)22-19(11-15(23)12-26-22)28(14)18-5-3-17(25-2)4-6-18/h7-10,13-14,18H,4-6,11-12,15-16H2,1-2H3;6-9,12-13,23-24,32-33H,3-5,10-11,14H2,1H3,(H2,26,34);3-6,11-12,16H,7-10,13,24H2,1H3
• InChIKey: FWRPDOBWOGFYKK-UHFFFAOYSA-N
• XLogP: 12.18
• TPSA: 263.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1437.31
LogP ≤ 5	12.18
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 2-(4-aminopiperidin-1-yl)-1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2,3-dihydroxy-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide;ethyl 2-[1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-yl]acetate?

The IUPAC name of 2-(4-aminopiperidin-1-yl)-1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2,3-dihydroxy-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide;ethyl 2-[1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-yl]acetate (CID 167570847) is 2-(4-aminopiperidin-1-yl)-1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2,3-dihydroxy-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide;ethyl 2-[1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-yl]acetate.

What is the SMILES notation for 2-(4-aminopiperidin-1-yl)-1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2,3-dihydroxy-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide;ethyl 2-[1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-yl]acetate?

The canonical SMILES for 2-(4-aminopiperidin-1-yl)-1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2,3-dihydroxy-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide;ethyl 2-[1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-yl]acetate is [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(N)CC3)c3ncc(Br)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCC(CC(=O)OCC)C3)c3ncc(Br)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(C(O)C(O)C(N)=O)cc32)cc1.

What is the InChIKey of 2-(4-aminopiperidin-1-yl)-1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2,3-dihydroxy-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide;ethyl 2-[1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-yl]acetate?

The InChIKey is FWRPDOBWOGFYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN4O3.C25H27N5O4.C22H22BrN5O/c1-4-34-24(33)12-18-6-5-11-30(15-18)16-23(32)25-17(2)31(21-9-7-20(28-3)8-10-21)22-13-19(27)14-29-26(22)25;1-15-21(20(31)14-29-10-4-3-5-11-29)22-19(30(15)18-8-6-17(27-2)7-9-18)12-16(13-28-22)23(32)24(33)25(26)34;1-14-21(20(29)13-27-9-7-16(24)8-10-27)22-19(11-15(23)12-26-22)28(14)18-5-3-17(25-2)4-6-18/h7-10,13-14,18H,4-6,11-12,15-16H2,1-2H3;6-9,12-13,23-24,32-33H,3-5,10-11,14H2,1H3,(H2,26,34);3-6,11-12,16H,7-10,13,24H2,1H3.

What are the key properties of 2-(4-aminopiperidin-1-yl)-1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2,3-dihydroxy-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide;ethyl 2-[1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-yl]acetate?

2-(4-aminopiperidin-1-yl)-1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2,3-dihydroxy-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide;ethyl 2-[1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-yl]acetate has a molecular weight of 1437.31 g/mol, XLogP of 12.18, 18 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-aminopiperidin-1-yl)-1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2,3-dihydroxy-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide;ethyl 2-[1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-yl]acetate is sourced from PubChem (CID 167570847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).