methyl 3-(3-acetyloxypropyl)-6-chloro-7-[2-(iodomethyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-1-methylindole-2-carboxylate

C23H25ClIN3O4 — CID 156503064

About methyl 3-(3-acetyloxypropyl)-6-chloro-7-[2-(iodomethyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-1-methylindole-2-carboxylate

methyl 3-(3-acetyloxypropyl)-6-chloro-7-[2-(iodomethyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-1-methylindole-2-carboxylate (PubChem CID 156503064) has the molecular formula C23H25ClIN3O4 and a molecular weight of 569.83 g/mol. Its IUPAC name is methyl 3-(3-acetyloxypropyl)-6-chloro-7-[2-(iodomethyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-1-methylindole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-(3-acetyloxypropyl)-6-chloro-7-[2-(iodomethyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-1-methylindole-2-carboxylate
• PubChem CID: 156503064
• Molecular Formula: C23H25ClIN3O4
• Molecular Weight: 569.83 g/mol
• Exact Mass: 569.06
• IUPAC Name: methyl 3-(3-acetyloxypropyl)-6-chloro-7-[2-(iodomethyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-1-methylindole-2-carboxylate
• SMILES: COC(=O)c1c(CCCOC(C)=O)c2ccc(Cl)c(-c3c(CI)nn4c3CCC4)c2n1C
• InChI: InChI=1S/C23H25ClIN3O4/c1-13(29)32-11-5-6-14-15-8-9-16(24)19(21(15)27(2)22(14)23(30)31-3)20-17(12-25)26-28-10-4-7-18(20)28/h8-9H,4-7,10-12H2,1-3H3
• InChIKey: HKRDSXPTFGOHAY-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 75.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.83
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-acetyloxypropyl)-6-chloro-7-[2-(iodomethyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-1-methylindole-2-carboxylate?

The IUPAC name of methyl 3-(3-acetyloxypropyl)-6-chloro-7-[2-(iodomethyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-1-methylindole-2-carboxylate (CID 156503064) is methyl 3-(3-acetyloxypropyl)-6-chloro-7-[2-(iodomethyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-1-methylindole-2-carboxylate.

What is the SMILES notation for methyl 3-(3-acetyloxypropyl)-6-chloro-7-[2-(iodomethyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-1-methylindole-2-carboxylate?

The canonical SMILES for methyl 3-(3-acetyloxypropyl)-6-chloro-7-[2-(iodomethyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-1-methylindole-2-carboxylate is COC(=O)c1c(CCCOC(C)=O)c2ccc(Cl)c(-c3c(CI)nn4c3CCC4)c2n1C.

What is the InChIKey of methyl 3-(3-acetyloxypropyl)-6-chloro-7-[2-(iodomethyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-1-methylindole-2-carboxylate?

The InChIKey is HKRDSXPTFGOHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClIN3O4/c1-13(29)32-11-5-6-14-15-8-9-16(24)19(21(15)27(2)22(14)23(30)31-3)20-17(12-25)26-28-10-4-7-18(20)28/h8-9H,4-7,10-12H2,1-3H3.

What are the key properties of methyl 3-(3-acetyloxypropyl)-6-chloro-7-[2-(iodomethyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-1-methylindole-2-carboxylate?

methyl 3-(3-acetyloxypropyl)-6-chloro-7-[2-(iodomethyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-1-methylindole-2-carboxylate has a molecular weight of 569.83 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(3-acetyloxypropyl)-6-chloro-7-[2-(iodomethyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-1-methylindole-2-carboxylate is sourced from PubChem (CID 156503064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).