tert-butyl (4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(4-fluorophenyl)phenyl]piperidine-1-carboxylate

C39H46FN3O4 — CID 58006084

About tert-butyl (4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(4-fluorophenyl)phenyl]piperidine-1-carboxylate

tert-butyl (4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(4-fluorophenyl)phenyl]piperidine-1-carboxylate (PubChem CID 58006084) has the molecular formula C39H46FN3O4 and a molecular weight of 639.81 g/mol. Its IUPAC name is tert-butyl (4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(4-fluorophenyl)phenyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(4-fluorophenyl)phenyl]piperidine-1-carboxylate
• PubChem CID: 58006084
• Molecular Formula: C39H46FN3O4
• Molecular Weight: 639.81 g/mol
• Exact Mass: 639.35
• IUPAC Name: tert-butyl (4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(4-fluorophenyl)phenyl]piperidine-1-carboxylate
• SMILES: COCCCn1cc(CN(C(=O)C2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2cccc(-c3ccc(F)cc3)c2)C2CC2)c2ccccc21
• InChI: InChI=1S/C39H46FN3O4/c1-39(2,3)47-38(45)42-21-19-33(29-10-7-9-28(23-29)27-13-15-31(40)16-14-27)35(26-42)37(44)43(32-17-18-32)25-30-24-41(20-8-22-46-4)36-12-6-5-11-34(30)36/h5-7,9-16,23-24,32-33,35H,8,17-22,25-26H2,1-4H3/t33-,35?/m1/s1
• InChIKey: CMVFRKSUIWTCDE-FFGQRACBSA-N
• XLogP: 8.02
• TPSA: 64.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.81
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(4-fluorophenyl)phenyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(4-fluorophenyl)phenyl]piperidine-1-carboxylate (CID 58006084) is tert-butyl (4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(4-fluorophenyl)phenyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(4-fluorophenyl)phenyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(4-fluorophenyl)phenyl]piperidine-1-carboxylate is COCCCn1cc(CN(C(=O)C2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2cccc(-c3ccc(F)cc3)c2)C2CC2)c2ccccc21.

What is the InChIKey of tert-butyl (4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(4-fluorophenyl)phenyl]piperidine-1-carboxylate?

The InChIKey is CMVFRKSUIWTCDE-FFGQRACBSA-N. The full InChI is InChI=1S/C39H46FN3O4/c1-39(2,3)47-38(45)42-21-19-33(29-10-7-9-28(23-29)27-13-15-31(40)16-14-27)35(26-42)37(44)43(32-17-18-32)25-30-24-41(20-8-22-46-4)36-12-6-5-11-34(30)36/h5-7,9-16,23-24,32-33,35H,8,17-22,25-26H2,1-4H3/t33-,35?/m1/s1.

What are the key properties of tert-butyl (4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(4-fluorophenyl)phenyl]piperidine-1-carboxylate?

tert-butyl (4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(4-fluorophenyl)phenyl]piperidine-1-carboxylate has a molecular weight of 639.81 g/mol, XLogP of 8.02, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(4-fluorophenyl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 58006084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).