methyl 2-[3-[[6-[[(1S)-1-(3-tert-butyl-5-fluorophenyl)ethyl]carbamoyl]-2-methyl-1-(2-methylpropyl)indol-3-yl]methyl]-5-fluorophenoxy]-2-methylpropanoate

C38H46F2N2O4 — CID 171845519

About methyl 2-[3-[[6-[[(1S)-1-(3-tert-butyl-5-fluorophenyl)ethyl]carbamoyl]-2-methyl-1-(2-methylpropyl)indol-3-yl]methyl]-5-fluorophenoxy]-2-methylpropanoate

methyl 2-[3-[[6-[[(1S)-1-(3-tert-butyl-5-fluorophenyl)ethyl]carbamoyl]-2-methyl-1-(2-methylpropyl)indol-3-yl]methyl]-5-fluorophenoxy]-2-methylpropanoate (PubChem CID 171845519) has the molecular formula C38H46F2N2O4 and a molecular weight of 632.79 g/mol. Its IUPAC name is methyl 2-[3-[[6-[[(1S)-1-(3-tert-butyl-5-fluorophenyl)ethyl]carbamoyl]-2-methyl-1-(2-methylpropyl)indol-3-yl]methyl]-5-fluorophenoxy]-2-methylpropanoate.

Molecular Properties

• Compound Name: methyl 2-[3-[[6-[[(1S)-1-(3-tert-butyl-5-fluorophenyl)ethyl]carbamoyl]-2-methyl-1-(2-methylpropyl)indol-3-yl]methyl]-5-fluorophenoxy]-2-methylpropanoate
• PubChem CID: 171845519
• Molecular Formula: C38H46F2N2O4
• Molecular Weight: 632.79 g/mol
• Exact Mass: 632.34
• IUPAC Name: methyl 2-[3-[[6-[[(1S)-1-(3-tert-butyl-5-fluorophenyl)ethyl]carbamoyl]-2-methyl-1-(2-methylpropyl)indol-3-yl]methyl]-5-fluorophenoxy]-2-methylpropanoate
• SMILES: COC(=O)C(C)(C)Oc1cc(F)cc(Cc2c(C)n(CC(C)C)c3cc(C(=O)N[C@@H](C)c4cc(F)cc(C(C)(C)C)c4)ccc23)c1
• InChI: InChI=1S/C38H46F2N2O4/c1-22(2)21-42-24(4)33(15-25-13-29(39)20-31(14-25)46-38(8,9)36(44)45-10)32-12-11-26(18-34(32)42)35(43)41-23(3)27-16-28(37(5,6)7)19-30(40)17-27/h11-14,16-20,22-23H,15,21H2,1-10H3,(H,41,43)/t23-/m0/s1
• InChIKey: CYZVJWOBSZDMDJ-QHCPKHFHSA-N
• XLogP: 8.59
• TPSA: 69.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.79
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[6-[[(1S)-1-(3-tert-butyl-5-fluorophenyl)ethyl]carbamoyl]-2-methyl-1-(2-methylpropyl)indol-3-yl]methyl]-5-fluorophenoxy]-2-methylpropanoate?

The IUPAC name of methyl 2-[3-[[6-[[(1S)-1-(3-tert-butyl-5-fluorophenyl)ethyl]carbamoyl]-2-methyl-1-(2-methylpropyl)indol-3-yl]methyl]-5-fluorophenoxy]-2-methylpropanoate (CID 171845519) is methyl 2-[3-[[6-[[(1S)-1-(3-tert-butyl-5-fluorophenyl)ethyl]carbamoyl]-2-methyl-1-(2-methylpropyl)indol-3-yl]methyl]-5-fluorophenoxy]-2-methylpropanoate.

What is the SMILES notation for methyl 2-[3-[[6-[[(1S)-1-(3-tert-butyl-5-fluorophenyl)ethyl]carbamoyl]-2-methyl-1-(2-methylpropyl)indol-3-yl]methyl]-5-fluorophenoxy]-2-methylpropanoate?

The canonical SMILES for methyl 2-[3-[[6-[[(1S)-1-(3-tert-butyl-5-fluorophenyl)ethyl]carbamoyl]-2-methyl-1-(2-methylpropyl)indol-3-yl]methyl]-5-fluorophenoxy]-2-methylpropanoate is COC(=O)C(C)(C)Oc1cc(F)cc(Cc2c(C)n(CC(C)C)c3cc(C(=O)N[C@@H](C)c4cc(F)cc(C(C)(C)C)c4)ccc23)c1.

What is the InChIKey of methyl 2-[3-[[6-[[(1S)-1-(3-tert-butyl-5-fluorophenyl)ethyl]carbamoyl]-2-methyl-1-(2-methylpropyl)indol-3-yl]methyl]-5-fluorophenoxy]-2-methylpropanoate?

The InChIKey is CYZVJWOBSZDMDJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C38H46F2N2O4/c1-22(2)21-42-24(4)33(15-25-13-29(39)20-31(14-25)46-38(8,9)36(44)45-10)32-12-11-26(18-34(32)42)35(43)41-23(3)27-16-28(37(5,6)7)19-30(40)17-27/h11-14,16-20,22-23H,15,21H2,1-10H3,(H,41,43)/t23-/m0/s1.

What are the key properties of methyl 2-[3-[[6-[[(1S)-1-(3-tert-butyl-5-fluorophenyl)ethyl]carbamoyl]-2-methyl-1-(2-methylpropyl)indol-3-yl]methyl]-5-fluorophenoxy]-2-methylpropanoate?

methyl 2-[3-[[6-[[(1S)-1-(3-tert-butyl-5-fluorophenyl)ethyl]carbamoyl]-2-methyl-1-(2-methylpropyl)indol-3-yl]methyl]-5-fluorophenoxy]-2-methylpropanoate has a molecular weight of 632.79 g/mol, XLogP of 8.59, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[[6-[[(1S)-1-(3-tert-butyl-5-fluorophenyl)ethyl]carbamoyl]-2-methyl-1-(2-methylpropyl)indol-3-yl]methyl]-5-fluorophenoxy]-2-methylpropanoate is sourced from PubChem (CID 171845519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).