N-tert-butyl-4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxamide

C33H40FN5O5 — CID 20765747

About N-tert-butyl-4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxamide

N-tert-butyl-4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxamide (PubChem CID 20765747) has the molecular formula C33H40FN5O5 and a molecular weight of 605.71 g/mol. Its IUPAC name is N-tert-butyl-4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxamide
• PubChem CID: 20765747
• Molecular Formula: C33H40FN5O5
• Molecular Weight: 605.71 g/mol
• Exact Mass: 605.30
• IUPAC Name: N-tert-butyl-4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxamide
• SMILES: COc1cc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)NC(C)(C)C)CC3)c2cc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1
• InChI: InChI=1S/C33H40FN5O5/c1-33(2,3)36-32(43)39-15-13-38(14-16-39)31(42)29(40)26-20-35-27-19-28(44-4)25(18-24(26)27)30(41)37-11-9-22(10-12-37)17-21-5-7-23(34)8-6-21/h5-8,18-20,22,35H,9-17H2,1-4H3,(H,36,43)
• InChIKey: SFKIUSQHLCATKQ-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 115.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.71
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-tert-butyl-4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxamide (CID 20765747) is N-tert-butyl-4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxamide.

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

The canonical SMILES for N-tert-butyl-4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxamide is COc1cc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)NC(C)(C)C)CC3)c2cc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1.

What is the InChIKey of N-tert-butyl-4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxamide?

The InChIKey is SFKIUSQHLCATKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40FN5O5/c1-33(2,3)36-32(43)39-15-13-38(14-16-39)31(42)29(40)26-20-35-27-19-28(44-4)25(18-24(26)27)30(41)37-11-9-22(10-12-37)17-21-5-7-23(34)8-6-21/h5-8,18-20,22,35H,9-17H2,1-4H3,(H,36,43).

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

N-tert-butyl-4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxamide has a molecular weight of 605.71 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-4-[2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-oxoacetyl]piperazine-1-carboxamide is sourced from PubChem (CID 20765747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).