methyl 2-[6-[5-[3-cyano-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-4-iodo-2,4-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate

C24H16F3IN4O4 — CID 123148174

About methyl 2-[6-[5-[3-cyano-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-4-iodo-2,4-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate

methyl 2-[6-[5-[3-cyano-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-4-iodo-2,4-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate (PubChem CID 123148174) has the molecular formula C24H16F3IN4O4 and a molecular weight of 608.31 g/mol. Its IUPAC name is methyl 2-[6-[5-[3-cyano-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-4-iodo-2,4-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[6-[5-[3-cyano-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-4-iodo-2,4-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate
• PubChem CID: 123148174
• Molecular Formula: C24H16F3IN4O4
• Molecular Weight: 608.31 g/mol
• Exact Mass: 608.02
• IUPAC Name: methyl 2-[6-[5-[3-cyano-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-4-iodo-2,4-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate
• SMILES: COC(=O)CC1=C2C(I)c3cc(-c4noc(-c5cc(C#N)cc(OC(F)(F)F)c5)n4)ccc3N2CC1
• InChI: InChI=1S/C24H16F3IN4O4/c1-34-19(33)10-13-4-5-32-18-3-2-14(9-17(18)20(28)21(13)32)22-30-23(36-31-22)15-6-12(11-29)7-16(8-15)35-24(25,26)27/h2-3,6-9,20H,4-5,10H2,1H3
• InChIKey: VWACEKCHGMYXFD-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 101.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.31
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[5-[3-cyano-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-4-iodo-2,4-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate?

The IUPAC name of methyl 2-[6-[5-[3-cyano-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-4-iodo-2,4-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate (CID 123148174) is methyl 2-[6-[5-[3-cyano-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-4-iodo-2,4-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate.

What is the SMILES notation for methyl 2-[6-[5-[3-cyano-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-4-iodo-2,4-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate?

The canonical SMILES for methyl 2-[6-[5-[3-cyano-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-4-iodo-2,4-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate is COC(=O)CC1=C2C(I)c3cc(-c4noc(-c5cc(C#N)cc(OC(F)(F)F)c5)n4)ccc3N2CC1.

What is the InChIKey of methyl 2-[6-[5-[3-cyano-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-4-iodo-2,4-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate?

The InChIKey is VWACEKCHGMYXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3IN4O4/c1-34-19(33)10-13-4-5-32-18-3-2-14(9-17(18)20(28)21(13)32)22-30-23(36-31-22)15-6-12(11-29)7-16(8-15)35-24(25,26)27/h2-3,6-9,20H,4-5,10H2,1H3.

What are the key properties of methyl 2-[6-[5-[3-cyano-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-4-iodo-2,4-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate?

methyl 2-[6-[5-[3-cyano-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-4-iodo-2,4-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate has a molecular weight of 608.31 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-[5-[3-cyano-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-4-iodo-2,4-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate is sourced from PubChem (CID 123148174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).