tert-butyl 4-[[6-(difluoromethyl)-3-(4-methoxycarbonylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate

C32H39F2N3O5 — CID 171840180

About tert-butyl 4-[[6-(difluoromethyl)-3-(4-methoxycarbonylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate

tert-butyl 4-[[6-(difluoromethyl)-3-(4-methoxycarbonylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate (PubChem CID 171840180) has the molecular formula C32H39F2N3O5 and a molecular weight of 583.68 g/mol. Its IUPAC name is tert-butyl 4-[[6-(difluoromethyl)-3-(4-methoxycarbonylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[6-(difluoromethyl)-3-(4-methoxycarbonylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
• PubChem CID: 171840180
• Molecular Formula: C32H39F2N3O5
• Molecular Weight: 583.68 g/mol
• Exact Mass: 583.29
• IUPAC Name: tert-butyl 4-[[6-(difluoromethyl)-3-(4-methoxycarbonylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
• SMILES: COC(=O)c1ccc(C2CN3C(CCC3C(F)F)CN2Cc2c(OC)cc(C)c3c2ccn3C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C32H39F2N3O5/c1-19-15-27(40-5)24(23-13-14-36(28(19)23)31(39)42-32(2,3)4)17-35-16-22-11-12-25(29(33)34)37(22)18-26(35)20-7-9-21(10-8-20)30(38)41-6/h7-10,13-15,22,25-26,29H,11-12,16-18H2,1-6H3
• InChIKey: YPUYJRIGMHKENC-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 73.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.68
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-(difluoromethyl)-3-(4-methoxycarbonylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate?

The IUPAC name of tert-butyl 4-[[6-(difluoromethyl)-3-(4-methoxycarbonylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate (CID 171840180) is tert-butyl 4-[[6-(difluoromethyl)-3-(4-methoxycarbonylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[6-(difluoromethyl)-3-(4-methoxycarbonylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[6-(difluoromethyl)-3-(4-methoxycarbonylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate is COC(=O)c1ccc(C2CN3C(CCC3C(F)F)CN2Cc2c(OC)cc(C)c3c2ccn3C(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl 4-[[6-(difluoromethyl)-3-(4-methoxycarbonylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate?

The InChIKey is YPUYJRIGMHKENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F2N3O5/c1-19-15-27(40-5)24(23-13-14-36(28(19)23)31(39)42-32(2,3)4)17-35-16-22-11-12-25(29(33)34)37(22)18-26(35)20-7-9-21(10-8-20)30(38)41-6/h7-10,13-15,22,25-26,29H,11-12,16-18H2,1-6H3.

What are the key properties of tert-butyl 4-[[6-(difluoromethyl)-3-(4-methoxycarbonylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate?

tert-butyl 4-[[6-(difluoromethyl)-3-(4-methoxycarbonylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate has a molecular weight of 583.68 g/mol, XLogP of 6.18, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[6-(difluoromethyl)-3-(4-methoxycarbonylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate is sourced from PubChem (CID 171840180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).