benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[3,2-b]pyridin-1-yl]propanoate;2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[3,2-b]pyridin-1-yl]propanoic acid;tert-butyl 2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetate;ethyl 2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetate;ethyl 2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetate;1H-pyrrolo[3,2-b]pyridine;2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetic acid

C110H132N16O25 — CID 160962207

About benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[3,2-b]pyridin-1-yl]propanoate;2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[3,2-b]pyridin-1-yl]propanoic acid;tert-butyl 2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetate;ethyl 2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetate;ethyl 2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetate;1H-pyrrolo[3,2-b]pyridine;2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetic acid

benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[3,2-b]pyridin-1-yl]propanoate;2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[3,2-b]pyridin-1-yl]propanoic acid;tert-butyl 2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetate;ethyl 2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetate;ethyl 2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetate;1H-pyrrolo[3,2-b]pyridine;2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetic acid (PubChem CID 160962207) has the molecular formula C110H132N16O25 and a molecular weight of 2078.35 g/mol. Its IUPAC name is benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[3,2-b]pyridin-1-yl]propanoate;2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[3,2-b]pyridin-1-yl]propanoic acid;tert-butyl 2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetate;ethyl 2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetate;ethyl 2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetate;1H-pyrrolo[3,2-b]pyridine;2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetic acid.

Molecular Properties

• Compound Name: benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[3,2-b]pyridin-1-yl]propanoate;2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[3,2-b]pyridin-1-yl]propanoic acid;tert-butyl 2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetate;ethyl 2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetate;ethyl 2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetate;1H-pyrrolo[3,2-b]pyridine;2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetic acid
• PubChem CID: 160962207
• Molecular Formula: C110H132N16O25
• Molecular Weight: 2078.35 g/mol
• Exact Mass: 2076.95
• IUPAC Name: benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[3,2-b]pyridin-1-yl]propanoate;2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[3,2-b]pyridin-1-yl]propanoic acid;tert-butyl 2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetate;ethyl 2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetate;ethyl 2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetate;1H-pyrrolo[3,2-b]pyridine;2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetic acid
• SMILES: CC(C)(C)OC(=O)Cc1c[nH]c2cccnc12.CC(C)(C)OC(=O)Cc1cn(CC(C(=O)O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2cccnc12.CC(C)(C)OC(=O)Cc1cn(CC(C(=O)OCc2ccccc2)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2cccnc12.CCOC(=O)C(=O)c1c[nH]c2cccnc12.CCOC(=O)Cc1c[nH]c2cccnc12.O=C(O)Cc1c[nH]c2cccnc12.c1cnc2cc[nH]c2c1
• InChI: InChI=1S/C33H43N3O8.C26H37N3O8.C13H16N2O2.C11H10N2O3.C11H12N2O2.C9H8N2O2.C7H6N2/c1-31(2,3)42-26(37)18-23-19-35(24-16-13-17-34-27(23)24)20-25(28(38)41-21-22-14-11-10-12-15-22)36(29(39)43-32(4,5)6)30(40)44-33(7,8)9;1-24(2,3)35-19(30)13-16-14-28(17-11-10-12-27-20(16)17)15-18(21(31)32)29(22(33)36-25(4,5)6)23(34)37-26(7,8)9;1-13(2,3)17-11(16)7-9-8-15-10-5-4-6-14-12(9)10;1-2-16-11(15)10(14)7-6-13-8-4-3-5-12-9(7)8;1-2-15-10(14)6-8-7-13-9-4-3-5-12-11(8)9;12-8(13)4-6-5-11-7-2-1-3-10-9(6)7;1-2-6-7(8-4-1)3-5-9-6/h10-17,19,25H,18,20-21H2,1-9H3;10-12,14,18H,13,15H2,1-9H3,(H,31,32);4-6,8,15H,7H2,1-3H3;3-6,13H,2H2,1H3;3-5,7,13H,2,6H2,1H3;1-3,5,11H,4H2,(H,12,13);1-5,9H
• InChIKey: SXDOQGPDJJGXCX-UHFFFAOYSA-N
• XLogP: 18.93
• TPSA: 540.19 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 32
• Rotatable Bonds: 24
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2078.35
LogP ≤ 5	18.93
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[3,2-b]pyridin-1-yl]propanoate;2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[3,2-b]pyridin-1-yl]propanoic acid;tert-butyl 2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetate;ethyl 2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetate;ethyl 2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetate;1H-pyrrolo[3,2-b]pyridine;2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetic acid?

The IUPAC name of benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[3,2-b]pyridin-1-yl]propanoate;2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[3,2-b]pyridin-1-yl]propanoic acid;tert-butyl 2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetate;ethyl 2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetate;ethyl 2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetate;1H-pyrrolo[3,2-b]pyridine;2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetic acid (CID 160962207) is benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[3,2-b]pyridin-1-yl]propanoate;2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[3,2-b]pyridin-1-yl]propanoic acid;tert-butyl 2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetate;ethyl 2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetate;ethyl 2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetate;1H-pyrrolo[3,2-b]pyridine;2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetic acid.

What is the SMILES notation for benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[3,2-b]pyridin-1-yl]propanoate;2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[3,2-b]pyridin-1-yl]propanoic acid;tert-butyl 2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetate;ethyl 2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetate;ethyl 2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetate;1H-pyrrolo[3,2-b]pyridine;2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetic acid?

The canonical SMILES for benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[3,2-b]pyridin-1-yl]propanoate;2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[3,2-b]pyridin-1-yl]propanoic acid;tert-butyl 2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetate;ethyl 2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetate;ethyl 2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetate;1H-pyrrolo[3,2-b]pyridine;2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetic acid is CC(C)(C)OC(=O)Cc1c[nH]c2cccnc12.CC(C)(C)OC(=O)Cc1cn(CC(C(=O)O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2cccnc12.CC(C)(C)OC(=O)Cc1cn(CC(C(=O)OCc2ccccc2)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2cccnc12.CCOC(=O)C(=O)c1c[nH]c2cccnc12.CCOC(=O)Cc1c[nH]c2cccnc12.O=C(O)Cc1c[nH]c2cccnc12.c1cnc2cc[nH]c2c1.

What is the InChIKey of benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[3,2-b]pyridin-1-yl]propanoate;2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[3,2-b]pyridin-1-yl]propanoic acid;tert-butyl 2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetate;ethyl 2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetate;ethyl 2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetate;1H-pyrrolo[3,2-b]pyridine;2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetic acid?

The InChIKey is SXDOQGPDJJGXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O8.C26H37N3O8.C13H16N2O2.C11H10N2O3.C11H12N2O2.C9H8N2O2.C7H6N2/c1-31(2,3)42-26(37)18-23-19-35(24-16-13-17-34-27(23)24)20-25(28(38)41-21-22-14-11-10-12-15-22)36(29(39)43-32(4,5)6)30(40)44-33(7,8)9;1-24(2,3)35-19(30)13-16-14-28(17-11-10-12-27-20(16)17)15-18(21(31)32)29(22(33)36-25(4,5)6)23(34)37-26(7,8)9;1-13(2,3)17-11(16)7-9-8-15-10-5-4-6-14-12(9)10;1-2-16-11(15)10(14)7-6-13-8-4-3-5-12-9(7)8;1-2-15-10(14)6-8-7-13-9-4-3-5-12-11(8)9;12-8(13)4-6-5-11-7-2-1-3-10-9(6)7;1-2-6-7(8-4-1)3-5-9-6/h10-17,19,25H,18,20-21H2,1-9H3;10-12,14,18H,13,15H2,1-9H3,(H,31,32);4-6,8,15H,7H2,1-3H3;3-6,13H,2H2,1H3;3-5,7,13H,2,6H2,1H3;1-3,5,11H,4H2,(H,12,13);1-5,9H.

What are the key properties of benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[3,2-b]pyridin-1-yl]propanoate;2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[3,2-b]pyridin-1-yl]propanoic acid;tert-butyl 2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetate;ethyl 2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetate;ethyl 2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetate;1H-pyrrolo[3,2-b]pyridine;2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetic acid?

benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[3,2-b]pyridin-1-yl]propanoate;2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[3,2-b]pyridin-1-yl]propanoic acid;tert-butyl 2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetate;ethyl 2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetate;ethyl 2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetate;1H-pyrrolo[3,2-b]pyridine;2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetic acid has a molecular weight of 2078.35 g/mol, XLogP of 18.93, 24 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[3,2-b]pyridin-1-yl]propanoate;2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolo[3,2-b]pyridin-1-yl]propanoic acid;tert-butyl 2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetate;ethyl 2-oxo-2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetate;ethyl 2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetate;1H-pyrrolo[3,2-b]pyridine;2-(1H-pyrrolo[3,2-b]pyridin-3-yl)acetic acid is sourced from PubChem (CID 160962207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).