tert-butyl 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate

C28H29F9N2O4 — CID 11512903

About tert-butyl 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate

tert-butyl 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate (PubChem CID 11512903) has the molecular formula C28H29F9N2O4 and a molecular weight of 628.53 g/mol. Its IUPAC name is tert-butyl 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate
• PubChem CID: 11512903
• Molecular Formula: C28H29F9N2O4
• Molecular Weight: 628.53 g/mol
• Exact Mass: 628.20
• IUPAC Name: tert-butyl 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate
• SMILES: CCC1C(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)c2ccc(C(F)(F)F)cc2N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C28H29F9N2O4/c1-6-21-20(19-8-7-16(26(29,30)31)12-22(19)39(21)24(41)43-25(2,3)4)14-38(23(40)42-5)13-15-9-17(27(32,33)34)11-18(10-15)28(35,36)37/h7-12,20-21H,6,13-14H2,1-5H3
• InChIKey: PSKBJVBODOJGIK-UHFFFAOYSA-N
• XLogP: 8.63
• TPSA: 59.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.53
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate?

The IUPAC name of tert-butyl 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate (CID 11512903) is tert-butyl 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate is CCC1C(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)c2ccc(C(F)(F)F)cc2N1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate?

The InChIKey is PSKBJVBODOJGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F9N2O4/c1-6-21-20(19-8-7-16(26(29,30)31)12-22(19)39(21)24(41)43-25(2,3)4)14-38(23(40)42-5)13-15-9-17(27(32,33)34)11-18(10-15)28(35,36)37/h7-12,20-21H,6,13-14H2,1-5H3.

What are the key properties of tert-butyl 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate?

tert-butyl 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate has a molecular weight of 628.53 g/mol, XLogP of 8.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 11512903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).