ethyl (3S)-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanoate;2-hydroxy-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide;1-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]cyclopropane-1-carboxamide;methyl (3R)-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanoate

C106H116N18O13 — CID 167610173

About ethyl (3S)-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanoate;2-hydroxy-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide;1-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]cyclopropane-1-carboxamide;methyl (3R)-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanoate

ethyl (3S)-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanoate;2-hydroxy-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide;1-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]cyclopropane-1-carboxamide;methyl (3R)-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanoate (PubChem CID 167610173) has the molecular formula C106H116N18O13 and a molecular weight of 1850.21 g/mol. Its IUPAC name is ethyl (3S)-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanoate;2-hydroxy-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide;1-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]cyclopropane-1-carboxamide;methyl (3R)-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanoate.

Molecular Properties

• Compound Name: ethyl (3S)-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanoate;2-hydroxy-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide;1-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]cyclopropane-1-carboxamide;methyl (3R)-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanoate
• PubChem CID: 167610173
• Molecular Formula: C106H116N18O13
• Molecular Weight: 1850.21 g/mol
• Exact Mass: 1848.90
• IUPAC Name: ethyl (3S)-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanoate;2-hydroxy-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide;1-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]cyclopropane-1-carboxamide;methyl (3R)-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanoate
• SMILES: [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)CC3)c3ncc(C4(C(N)=O)CC4)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)CC3)c3ncc(CC(O)C(N)=O)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc([C@@H](C)CC(=O)OCC)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc([C@H](C)CC(=O)OC)cc32)cc1
• InChI: InChI=1S/C28H32N4O3.C27H30N4O3.C26H27N5O3.C25H27N5O4/c1-5-35-26(34)15-19(2)21-16-24-28(30-17-21)27(25(33)18-31-13-7-6-8-14-31)20(3)32(24)23-11-9-22(29-4)10-12-23;1-18(14-25(33)34-4)20-15-23-27(29-16-20)26(24(32)17-30-12-6-5-7-13-30)19(2)31(23)22-10-8-21(28-3)9-11-22;1-16-23(22(33)15-30-11-7-20(32)8-12-30)24-21(31(16)19-5-3-18(28-2)4-6-19)13-17(14-29-24)26(9-10-26)25(27)34;1-15-23(22(33)14-29-9-7-19(31)8-10-29)24-20(11-16(13-28-24)12-21(32)25(26)34)30(15)18-5-3-17(27-2)4-6-18/h9-12,16-17,19H,5-8,13-15,18H2,1-3H3;8-11,15-16,18H,5-7,12-14,17H2,1-2,4H3;3-6,13-14,20,32H,7-12,15H2,1H3,(H2,27,34);3-6,11,13,19,21,31-32H,7-10,12,14H2,1H3,(H2,26,34)/t19-;18-;;/m01../s1
• InChIKey: KXUQYCJRCQAOPN-LGHHGHFWSA-N
• XLogP: 15.78
• TPSA: 369.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 28
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1850.21
LogP ≤ 5	15.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanoate;2-hydroxy-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide;1-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]cyclopropane-1-carboxamide;methyl (3R)-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanoate?

The IUPAC name of ethyl (3S)-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanoate;2-hydroxy-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide;1-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]cyclopropane-1-carboxamide;methyl (3R)-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanoate (CID 167610173) is ethyl (3S)-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanoate;2-hydroxy-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide;1-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]cyclopropane-1-carboxamide;methyl (3R)-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanoate.

What is the SMILES notation for ethyl (3S)-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanoate;2-hydroxy-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide;1-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]cyclopropane-1-carboxamide;methyl (3R)-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanoate?

The canonical SMILES for ethyl (3S)-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanoate;2-hydroxy-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide;1-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]cyclopropane-1-carboxamide;methyl (3R)-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanoate is [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)CC3)c3ncc(C4(C(N)=O)CC4)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)CC3)c3ncc(CC(O)C(N)=O)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc([C@@H](C)CC(=O)OCC)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc([C@H](C)CC(=O)OC)cc32)cc1.

What is the InChIKey of ethyl (3S)-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanoate;2-hydroxy-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide;1-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]cyclopropane-1-carboxamide;methyl (3R)-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanoate?

The InChIKey is KXUQYCJRCQAOPN-LGHHGHFWSA-N. The full InChI is InChI=1S/C28H32N4O3.C27H30N4O3.C26H27N5O3.C25H27N5O4/c1-5-35-26(34)15-19(2)21-16-24-28(30-17-21)27(25(33)18-31-13-7-6-8-14-31)20(3)32(24)23-11-9-22(29-4)10-12-23;1-18(14-25(33)34-4)20-15-23-27(29-16-20)26(24(32)17-30-12-6-5-7-13-30)19(2)31(23)22-10-8-21(28-3)9-11-22;1-16-23(22(33)15-30-11-7-20(32)8-12-30)24-21(31(16)19-5-3-18(28-2)4-6-19)13-17(14-29-24)26(9-10-26)25(27)34;1-15-23(22(33)14-29-9-7-19(31)8-10-29)24-20(11-16(13-28-24)12-21(32)25(26)34)30(15)18-5-3-17(27-2)4-6-18/h9-12,16-17,19H,5-8,13-15,18H2,1-3H3;8-11,15-16,18H,5-7,12-14,17H2,1-2,4H3;3-6,13-14,20,32H,7-12,15H2,1H3,(H2,27,34);3-6,11,13,19,21,31-32H,7-10,12,14H2,1H3,(H2,26,34)/t19-;18-;;/m01../s1.

What are the key properties of ethyl (3S)-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanoate;2-hydroxy-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide;1-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]cyclopropane-1-carboxamide;methyl (3R)-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanoate?

ethyl (3S)-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanoate;2-hydroxy-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide;1-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]cyclopropane-1-carboxamide;methyl (3R)-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanoate has a molecular weight of 1850.21 g/mol, XLogP of 15.78, 28 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanoate;2-hydroxy-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide;1-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]cyclopropane-1-carboxamide;methyl (3R)-3-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butanoate is sourced from PubChem (CID 167610173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).