4-[1-[2-[6-bromo-1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]butanoic acid;1-[1-(4-chlorophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]hexan-3-one;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanamide;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanoic acid

C104H116BrCl2N15O10 — CID 167612496

About 4-[1-[2-[6-bromo-1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]butanoic acid;1-[1-(4-chlorophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]hexan-3-one;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanamide;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanoic acid

4-[1-[2-[6-bromo-1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]butanoic acid;1-[1-(4-chlorophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]hexan-3-one;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanamide;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanoic acid (PubChem CID 167612496) has the molecular formula C104H116BrCl2N15O10 and a molecular weight of 1886.98 g/mol. Its IUPAC name is 4-[1-[2-[6-bromo-1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]butanoic acid;1-[1-(4-chlorophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]hexan-3-one;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanamide;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[1-[2-[6-bromo-1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]butanoic acid;1-[1-(4-chlorophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]hexan-3-one;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanamide;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanoic acid
• PubChem CID: 167612496
• Molecular Formula: C104H116BrCl2N15O10
• Molecular Weight: 1886.98 g/mol
• Exact Mass: 1883.76
• IUPAC Name: 4-[1-[2-[6-bromo-1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]butanoic acid;1-[1-(4-chlorophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]hexan-3-one;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanamide;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanoic acid
• SMILES: CCCC(=O)CCc1cnc2c(C(=O)CN3CCCCC3)c(C)n(-c3ccc(Cl)cc3)c2c1.Cc1c(C(=O)CN2CCC(CCCC(=O)O)CC2)c2ncc(Br)cc2n1-c1ccc(Cl)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(C(C)CC(=O)O)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(C(C)CC(N)=O)cc32)cc1
• InChI: InChI=1S/C27H32ClN3O2.C26H29N5O2.C26H28N4O3.C25H27BrClN3O3/c1-3-7-23(32)13-8-20-16-24-27(29-17-20)26(25(33)18-30-14-5-4-6-15-30)19(2)31(24)22-11-9-21(28)10-12-22;1-17(13-24(27)33)19-14-22-26(29-15-19)25(23(32)16-30-11-5-4-6-12-30)18(2)31(22)21-9-7-20(28-3)8-10-21;1-17(13-24(32)33)19-14-22-26(28-15-19)25(23(31)16-29-11-5-4-6-12-29)18(2)30(22)21-9-7-20(27-3)8-10-21;1-16-24(22(31)15-29-11-9-17(10-12-29)3-2-4-23(32)33)25-21(13-18(26)14-28-25)30(16)20-7-5-19(27)6-8-20/h9-12,16-17H,3-8,13-15,18H2,1-2H3;7-10,14-15,17H,4-6,11-13,16H2,1-2H3,(H2,27,33);7-10,14-15,17H,4-6,11-13,16H2,1-2H3,(H,32,33);5-8,13-14,17H,2-4,9-12,15H2,1H3,(H,32,33)
• InChIKey: LGKXSVJSWAVOJY-UHFFFAOYSA-N
• XLogP: 21.52
• TPSA: 296.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 31
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1886.98
LogP ≤ 5	21.52
H-Bond Donors ≤ 5	3
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 4-[1-[2-[6-bromo-1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]butanoic acid;1-[1-(4-chlorophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]hexan-3-one;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanamide;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanoic acid?

The IUPAC name of 4-[1-[2-[6-bromo-1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]butanoic acid;1-[1-(4-chlorophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]hexan-3-one;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanamide;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanoic acid (CID 167612496) is 4-[1-[2-[6-bromo-1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]butanoic acid;1-[1-(4-chlorophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]hexan-3-one;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanamide;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanoic acid.

What is the SMILES notation for 4-[1-[2-[6-bromo-1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]butanoic acid;1-[1-(4-chlorophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]hexan-3-one;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanamide;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanoic acid?

The canonical SMILES for 4-[1-[2-[6-bromo-1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]butanoic acid;1-[1-(4-chlorophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]hexan-3-one;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanamide;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanoic acid is CCCC(=O)CCc1cnc2c(C(=O)CN3CCCCC3)c(C)n(-c3ccc(Cl)cc3)c2c1.Cc1c(C(=O)CN2CCC(CCCC(=O)O)CC2)c2ncc(Br)cc2n1-c1ccc(Cl)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(C(C)CC(=O)O)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(C(C)CC(N)=O)cc32)cc1.

What is the InChIKey of 4-[1-[2-[6-bromo-1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]butanoic acid;1-[1-(4-chlorophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]hexan-3-one;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanamide;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanoic acid?

The InChIKey is LGKXSVJSWAVOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O2.C26H29N5O2.C26H28N4O3.C25H27BrClN3O3/c1-3-7-23(32)13-8-20-16-24-27(29-17-20)26(25(33)18-30-14-5-4-6-15-30)19(2)31(24)22-11-9-21(28)10-12-22;1-17(13-24(27)33)19-14-22-26(29-15-19)25(23(32)16-30-11-5-4-6-12-30)18(2)31(22)21-9-7-20(28-3)8-10-21;1-17(13-24(32)33)19-14-22-26(28-15-19)25(23(31)16-29-11-5-4-6-12-29)18(2)30(22)21-9-7-20(27-3)8-10-21;1-16-24(22(31)15-29-11-9-17(10-12-29)3-2-4-23(32)33)25-21(13-18(26)14-28-25)30(16)20-7-5-19(27)6-8-20/h9-12,16-17H,3-8,13-15,18H2,1-2H3;7-10,14-15,17H,4-6,11-13,16H2,1-2H3,(H2,27,33);7-10,14-15,17H,4-6,11-13,16H2,1-2H3,(H,32,33);5-8,13-14,17H,2-4,9-12,15H2,1H3,(H,32,33).

What are the key properties of 4-[1-[2-[6-bromo-1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]butanoic acid;1-[1-(4-chlorophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]hexan-3-one;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanamide;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanoic acid?

4-[1-[2-[6-bromo-1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]butanoic acid;1-[1-(4-chlorophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]hexan-3-one;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanamide;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanoic acid has a molecular weight of 1886.98 g/mol, XLogP of 21.52, 31 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-[6-bromo-1-(4-chlorophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]butanoic acid;1-[1-(4-chlorophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]hexan-3-one;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanamide;3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanoic acid is sourced from PubChem (CID 167612496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).