ethyl 4-[1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]butanoate;3-hydroxy-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide;1-[6-imidazol-1-yl-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone

C78H82BrN15O7 — CID 167627160

About ethyl 4-[1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]butanoate;3-hydroxy-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide;1-[6-imidazol-1-yl-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone

ethyl 4-[1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]butanoate;3-hydroxy-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide;1-[6-imidazol-1-yl-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone (PubChem CID 167627160) has the molecular formula C78H82BrN15O7 and a molecular weight of 1421.52 g/mol. Its IUPAC name is ethyl 4-[1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]butanoate;3-hydroxy-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide;1-[6-imidazol-1-yl-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone.

Molecular Properties

• Compound Name: ethyl 4-[1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]butanoate;3-hydroxy-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide;1-[6-imidazol-1-yl-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone
• PubChem CID: 167627160
• Molecular Formula: C78H82BrN15O7
• Molecular Weight: 1421.52 g/mol
• Exact Mass: 1419.57
• IUPAC Name: ethyl 4-[1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]butanoate;3-hydroxy-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide;1-[6-imidazol-1-yl-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone
• SMILES: [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(CCCC(=O)OCC)CC3)c3ncc(Br)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(-n4ccnc4)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(C(O)CC(N)=O)cc32)cc1
• InChI: InChI=1S/C28H31BrN4O3.C25H24N6O.C25H27N5O3/c1-4-36-26(35)7-5-6-20-12-14-32(15-13-20)18-25(34)27-19(2)33(23-10-8-22(30-3)9-11-23)24-16-21(29)17-31-28(24)27;1-18-24(23(32)16-29-11-4-3-5-12-29)25-22(14-21(15-28-25)30-13-10-27-17-30)31(18)20-8-6-19(26-2)7-9-20;1-16-24(22(32)15-29-10-4-3-5-11-29)25-20(12-17(14-28-25)21(31)13-23(26)33)30(16)19-8-6-18(27-2)7-9-19/h8-11,16-17,20H,4-7,12-15,18H2,1-2H3;6-10,13-15,17H,3-5,11-12,16H2,1H3;6-9,12,14,21,31H,3-5,10-11,13,15H2,1H3,(H2,26,33)
• InChIKey: NGRAIGWVTYEZQA-UHFFFAOYSA-N
• XLogP: 14.48
• TPSA: 234.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1421.52
LogP ≤ 5	14.48
H-Bond Donors ≤ 5	2
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 ethyl 4-[1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]butanoate;3-hydroxy-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide;1-[6-imidazol-1-yl-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone?

The IUPAC name of ethyl 4-[1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]butanoate;3-hydroxy-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide;1-[6-imidazol-1-yl-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone (CID 167627160) is ethyl 4-[1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]butanoate;3-hydroxy-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide;1-[6-imidazol-1-yl-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone.

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

The canonical SMILES for ethyl 4-[1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]butanoate;3-hydroxy-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide;1-[6-imidazol-1-yl-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone is [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(CCCC(=O)OCC)CC3)c3ncc(Br)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(-n4ccnc4)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(C(O)CC(N)=O)cc32)cc1.

What is the InChIKey of ethyl 4-[1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]butanoate;3-hydroxy-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide;1-[6-imidazol-1-yl-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone?

The InChIKey is NGRAIGWVTYEZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrN4O3.C25H24N6O.C25H27N5O3/c1-4-36-26(35)7-5-6-20-12-14-32(15-13-20)18-25(34)27-19(2)33(23-10-8-22(30-3)9-11-23)24-16-21(29)17-31-28(24)27;1-18-24(23(32)16-29-11-4-3-5-12-29)25-22(14-21(15-28-25)30-13-10-27-17-30)31(18)20-8-6-19(26-2)7-9-20;1-16-24(22(32)15-29-10-4-3-5-11-29)25-20(12-17(14-28-25)21(31)13-23(26)33)30(16)19-8-6-18(27-2)7-9-19/h8-11,16-17,20H,4-7,12-15,18H2,1-2H3;6-10,13-15,17H,3-5,11-12,16H2,1H3;6-9,12,14,21,31H,3-5,10-11,13,15H2,1H3,(H2,26,33).

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

ethyl 4-[1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]butanoate;3-hydroxy-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide;1-[6-imidazol-1-yl-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone has a molecular weight of 1421.52 g/mol, XLogP of 14.48, 21 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[1-[2-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-4-yl]butanoate;3-hydroxy-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]propanamide;1-[6-imidazol-1-yl-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone is sourced from PubChem (CID 167627160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).