tert-butyl 4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methyl-2,3-dihydroindol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate

C34H43FN4O6 — CID 71148713

About tert-butyl 4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methyl-2,3-dihydroindol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate

tert-butyl 4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methyl-2,3-dihydroindol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate (PubChem CID 71148713) has the molecular formula C34H43FN4O6 and a molecular weight of 622.74 g/mol. Its IUPAC name is tert-butyl 4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methyl-2,3-dihydroindol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methyl-2,3-dihydroindol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate
• PubChem CID: 71148713
• Molecular Formula: C34H43FN4O6
• Molecular Weight: 622.74 g/mol
• Exact Mass: 622.32
• IUPAC Name: tert-butyl 4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methyl-2,3-dihydroindol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate
• SMILES: COc1cc2c(cc1C(=O)N1CCC(Cc3ccc(F)cc3)CC1)C(C(=O)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)CN2C
• InChI: InChI=1S/C34H43FN4O6/c1-34(2,3)45-33(43)39-16-14-38(15-17-39)32(42)30(40)27-21-36(4)28-20-29(44-5)26(19-25(27)28)31(41)37-12-10-23(11-13-37)18-22-6-8-24(35)9-7-22/h6-9,19-20,23,27H,10-18,21H2,1-5H3
• InChIKey: VFQZHRTVUSJROC-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 99.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.74
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methyl-2,3-dihydroindol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methyl-2,3-dihydroindol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate (CID 71148713) is tert-butyl 4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methyl-2,3-dihydroindol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methyl-2,3-dihydroindol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methyl-2,3-dihydroindol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate is COc1cc2c(cc1C(=O)N1CCC(Cc3ccc(F)cc3)CC1)C(C(=O)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)CN2C.

What is the InChIKey of tert-butyl 4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methyl-2,3-dihydroindol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate?

The InChIKey is VFQZHRTVUSJROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43FN4O6/c1-34(2,3)45-33(43)39-16-14-38(15-17-39)32(42)30(40)27-21-36(4)28-20-29(44-5)26(19-25(27)28)31(41)37-12-10-23(11-13-37)18-22-6-8-24(35)9-7-22/h6-9,19-20,23,27H,10-18,21H2,1-5H3.

What are the key properties of tert-butyl 4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methyl-2,3-dihydroindol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate?

tert-butyl 4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methyl-2,3-dihydroindol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate has a molecular weight of 622.74 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methyl-2,3-dihydroindol-3-yl]-2-oxoacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 71148713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).