tert-butyl (6S)-6-[4-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate

C46H48F4N4O4 — CID 160502390

About tert-butyl (6S)-6-[4-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate

tert-butyl (6S)-6-[4-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate (PubChem CID 160502390) has the molecular formula C46H48F4N4O4 and a molecular weight of 796.91 g/mol. Its IUPAC name is tert-butyl (6S)-6-[4-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (6S)-6-[4-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
• PubChem CID: 160502390
• Molecular Formula: C46H48F4N4O4
• Molecular Weight: 796.91 g/mol
• Exact Mass: 796.36
• IUPAC Name: tert-butyl (6S)-6-[4-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1C1=NC=C(c2ccc3c(c2)C(F)(F)C(F)(F)c2cc(-c4ccc5c(c4)CC([C@@H]4CCCN4C(=O)OC(C)(C)C)=N5)ccc2-3)C1
• InChI: InChI=1S/C46H48F4N4O4/c1-42(2,3)57-40(55)53-17-7-8-38(53)37-21-29-18-26(11-14-35(29)52-37)27-9-12-31-32-13-10-28(20-34(32)46(49,50)45(47,48)33(31)19-27)30-22-36(51-24-30)39-23-44(15-16-44)25-54(39)41(56)58-43(4,5)6/h9-14,18-20,24,38-39H,7-8,15-17,21-23,25H2,1-6H3/t38-,39-/m0/s1
• InChIKey: QRYKIHJARXMALX-YDAXCOIMSA-N
• XLogP: 11.22
• TPSA: 83.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.91
LogP ≤ 5	11.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-6-[4-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate?

The IUPAC name of tert-butyl (6S)-6-[4-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate (CID 160502390) is tert-butyl (6S)-6-[4-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate.

What is the SMILES notation for tert-butyl (6S)-6-[4-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate?

The canonical SMILES for tert-butyl (6S)-6-[4-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate is CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1C1=NC=C(c2ccc3c(c2)C(F)(F)C(F)(F)c2cc(-c4ccc5c(c4)CC([C@@H]4CCCN4C(=O)OC(C)(C)C)=N5)ccc2-3)C1.

What is the InChIKey of tert-butyl (6S)-6-[4-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate?

The InChIKey is QRYKIHJARXMALX-YDAXCOIMSA-N. The full InChI is InChI=1S/C46H48F4N4O4/c1-42(2,3)57-40(55)53-17-7-8-38(53)37-21-29-18-26(11-14-35(29)52-37)27-9-12-31-32-13-10-28(20-34(32)46(49,50)45(47,48)33(31)19-27)30-22-36(51-24-30)39-23-44(15-16-44)25-54(39)41(56)58-43(4,5)6/h9-14,18-20,24,38-39H,7-8,15-17,21-23,25H2,1-6H3/t38-,39-/m0/s1.

What are the key properties of tert-butyl (6S)-6-[4-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate?

tert-butyl (6S)-6-[4-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate has a molecular weight of 796.91 g/mol, XLogP of 11.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6S)-6-[4-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-indol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate is sourced from PubChem (CID 160502390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).