methyl (3R)-3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C25H26F3N3O6 — CID 170751238

About methyl (3R)-3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (3R)-3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 170751238) has the molecular formula C25H26F3N3O6 and a molecular weight of 521.49 g/mol. Its IUPAC name is methyl (3R)-3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: methyl (3R)-3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 170751238
• Molecular Formula: C25H26F3N3O6
• Molecular Weight: 521.49 g/mol
• Exact Mass: 521.18
• IUPAC Name: methyl (3R)-3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: COC(=O)C[C@@H](NC(=O)OC(C)(C)C)c1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)c1
• InChI: InChI=1S/C25H26F3N3O6/c1-24(2,3)37-23(34)30-18(13-21(32)35-4)14-6-5-7-16(10-14)31-19-12-17(36-25(26,27)28)9-8-15(19)11-20(31)22(29)33/h5-12,18H,13H2,1-4H3,(H2,29,33)(H,30,34)/t18-/m1/s1
• InChIKey: HMGRDFKHPQJFNG-GOSISDBHSA-N
• XLogP: 4.76
• TPSA: 121.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.49
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of methyl (3R)-3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 170751238) is methyl (3R)-3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for methyl (3R)-3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for methyl (3R)-3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C[C@@H](NC(=O)OC(C)(C)C)c1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)c1.

What is the InChIKey of methyl (3R)-3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is HMGRDFKHPQJFNG-GOSISDBHSA-N. The full InChI is InChI=1S/C25H26F3N3O6/c1-24(2,3)37-23(34)30-18(13-21(32)35-4)14-6-5-7-16(10-14)31-19-12-17(36-25(26,27)28)9-8-15(19)11-20(31)22(29)33/h5-12,18H,13H2,1-4H3,(H2,29,33)(H,30,34)/t18-/m1/s1.

What are the key properties of methyl (3R)-3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

methyl (3R)-3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 521.49 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 170751238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).