2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;methane;methyl 4-bromo-5-chloro-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-[2-(hydroxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate

C81H110BBrCl3N9O15 — CID 163928458

About 2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;methane;methyl 4-bromo-5-chloro-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-[2-(hydroxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate

2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;methane;methyl 4-bromo-5-chloro-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-[2-(hydroxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate (PubChem CID 163928458) has the molecular formula C81H110BBrCl3N9O15 and a molecular weight of 1646.89 g/mol. Its IUPAC name is 2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;methane;methyl 4-bromo-5-chloro-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-[2-(hydroxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate.

Molecular Properties

• Compound Name: 2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;methane;methyl 4-bromo-5-chloro-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-[2-(hydroxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate
• PubChem CID: 163928458
• Molecular Formula: C81H110BBrCl3N9O15
• Molecular Weight: 1646.89 g/mol
• Exact Mass: 1643.65
• IUPAC Name: 2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;methane;methyl 4-bromo-5-chloro-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-[2-(hydroxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate
• SMILES: C.C.C.C.CCc1nn2c(c1-c1c(Cl)ccc3c1c(C)c(C(=O)OC)n3CCC(=O)OC)CCCC2.CCc1nn2c(c1B1OC(C)(C)C(C)(C)O1)CCCC2.COC(=O)CCn1c(C(=O)OC)c(C)c2c(-c3c(CO)nn4c3CCCC4)c(Cl)ccc21.COC(=O)CCn1c(C(=O)OC)c(C)c2c(Br)c(Cl)ccc21
• InChI: InChI=1S/C24H28ClN3O4.C23H26ClN3O5.C15H25BN2O2.C15H15BrClNO4.4CH4/c1-5-16-22(18-8-6-7-12-28(18)26-16)21-15(25)9-10-17-20(21)14(2)23(24(30)32-4)27(17)13-11-19(29)31-3;1-13-19-16(26(11-9-18(29)31-2)22(13)23(30)32-3)8-7-14(24)20(19)21-15(12-28)25-27-10-5-4-6-17(21)27;1-6-11-13(12-9-7-8-10-18(12)17-11)16-19-14(2,3)15(4,5)20-16;1-8-12-10(5-4-9(17)13(12)16)18(7-6-11(19)21-2)14(8)15(20)22-3;;;;/h9-10H,5-8,11-13H2,1-4H3;7-8,28H,4-6,9-12H2,1-3H3;6-10H2,1-5H3;4-5H,6-7H2,1-3H3;4*1H4
• InChIKey: RGOGQOWHGUOFRS-UHFFFAOYSA-N
• XLogP: 16.70
• TPSA: 264.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1646.89
LogP ≤ 5	16.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;methane;methyl 4-bromo-5-chloro-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-[2-(hydroxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate?

The IUPAC name of 2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;methane;methyl 4-bromo-5-chloro-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-[2-(hydroxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate (CID 163928458) is 2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;methane;methyl 4-bromo-5-chloro-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-[2-(hydroxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate.

What is the SMILES notation for 2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;methane;methyl 4-bromo-5-chloro-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-[2-(hydroxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate?

The canonical SMILES for 2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;methane;methyl 4-bromo-5-chloro-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-[2-(hydroxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate is C.C.C.C.CCc1nn2c(c1-c1c(Cl)ccc3c1c(C)c(C(=O)OC)n3CCC(=O)OC)CCCC2.CCc1nn2c(c1B1OC(C)(C)C(C)(C)O1)CCCC2.COC(=O)CCn1c(C(=O)OC)c(C)c2c(-c3c(CO)nn4c3CCCC4)c(Cl)ccc21.COC(=O)CCn1c(C(=O)OC)c(C)c2c(Br)c(Cl)ccc21.

What is the InChIKey of 2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;methane;methyl 4-bromo-5-chloro-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-[2-(hydroxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate?

The InChIKey is RGOGQOWHGUOFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O4.C23H26ClN3O5.C15H25BN2O2.C15H15BrClNO4.4CH4/c1-5-16-22(18-8-6-7-12-28(18)26-16)21-15(25)9-10-17-20(21)14(2)23(24(30)32-4)27(17)13-11-19(29)31-3;1-13-19-16(26(11-9-18(29)31-2)22(13)23(30)32-3)8-7-14(24)20(19)21-15(12-28)25-27-10-5-4-6-17(21)27;1-6-11-13(12-9-7-8-10-18(12)17-11)16-19-14(2,3)15(4,5)20-16;1-8-12-10(5-4-9(17)13(12)16)18(7-6-11(19)21-2)14(8)15(20)22-3;;;;/h9-10H,5-8,11-13H2,1-4H3;7-8,28H,4-6,9-12H2,1-3H3;6-10H2,1-5H3;4-5H,6-7H2,1-3H3;4*1H4.

What are the key properties of 2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;methane;methyl 4-bromo-5-chloro-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-[2-(hydroxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate?

2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;methane;methyl 4-bromo-5-chloro-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-[2-(hydroxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate has a molecular weight of 1646.89 g/mol, XLogP of 16.70, 18 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;methane;methyl 4-bromo-5-chloro-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-[2-(hydroxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate is sourced from PubChem (CID 163928458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).