(2,4-difluorophenyl)methyl N-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate

C28H27F2N3O3 — CID 57261981

About (2,4-difluorophenyl)methyl N-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate

(2,4-difluorophenyl)methyl N-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate (PubChem CID 57261981) has the molecular formula C28H27F2N3O3 and a molecular weight of 491.54 g/mol. Its IUPAC name is (2,4-difluorophenyl)methyl N-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate.

Molecular Properties

• Compound Name: (2,4-difluorophenyl)methyl N-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
• PubChem CID: 57261981
• Molecular Formula: C28H27F2N3O3
• Molecular Weight: 491.54 g/mol
• Exact Mass: 491.20
• IUPAC Name: (2,4-difluorophenyl)methyl N-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
• SMILES: C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OCc1ccc(F)cc1F)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C28H27F2N3O3/c1-28(16-21-17-32-25-10-6-5-9-23(21)25,26(34)31-14-13-19-7-3-2-4-8-19)33-27(35)36-18-20-11-12-22(29)15-24(20)30/h2-12,15,17,32H,13-14,16,18H2,1H3,(H,31,34)(H,33,35)/t28-/m1/s1
• InChIKey: BIJCBWBKCZKBNR-MUUNZHRXSA-N
• XLogP: 5.03
• TPSA: 83.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.54
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl)methyl N-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate?

The IUPAC name of (2,4-difluorophenyl)methyl N-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate (CID 57261981) is (2,4-difluorophenyl)methyl N-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate.

What is the SMILES notation for (2,4-difluorophenyl)methyl N-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate?

The canonical SMILES for (2,4-difluorophenyl)methyl N-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate is C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OCc1ccc(F)cc1F)C(=O)NCCc1ccccc1.

What is the InChIKey of (2,4-difluorophenyl)methyl N-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate?

The InChIKey is BIJCBWBKCZKBNR-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H27F2N3O3/c1-28(16-21-17-32-25-10-6-5-9-23(21)25,26(34)31-14-13-19-7-3-2-4-8-19)33-27(35)36-18-20-11-12-22(29)15-24(20)30/h2-12,15,17,32H,13-14,16,18H2,1H3,(H,31,34)(H,33,35)/t28-/m1/s1.

What are the key properties of (2,4-difluorophenyl)methyl N-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate?

(2,4-difluorophenyl)methyl N-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate has a molecular weight of 491.54 g/mol, XLogP of 5.03, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4-difluorophenyl)methyl N-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate is sourced from PubChem (CID 57261981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).