tert-butyl (2'S,3S,4'R)-6-chloro-4'-[5-chloro-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate

C35H35Cl2FN2O7 — CID 46835821

IUPACtert-butyl (2'S,3S,4'R)-6-chloro-4'-[5-chloro-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate
SMILESCOC(=O)C(C)(C)Oc1ccc(Cl)cc1[C@H]1CC(=O)N[C@@H](c2cc(F)ccc2C)[C@]12C(=O)N(C(=O)OC(C)(C)C)c1cc(Cl)ccc12
InChIInChI=1S/C35H35Cl2FN2O7/c1-18-8-11-21(38)16-22(18)29-35(24-12-9-20(37)15-26(24)40(30(35)42)32(44)47-33(2,3)4)25(17-28(41)39-29)23-14-19(36)10-13-27(23)46-34(5,6)31(43)45-7/h8-16,25,29H,17H2,1-7H3,(H,39,41)/t25-,29+,35-/m1/s1
InChIKeyFRONBCKJQYZPBH-HXVSLEDBSA-N
MW685.58 g/mol
LogP7.34
Rot. Bonds5

About tert-butyl (2'S,3S,4'R)-6-chloro-4'-[5-chloro-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate

tert-butyl (2'S,3S,4'R)-6-chloro-4'-[5-chloro-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate (PubChem CID 46835821) has the molecular formula C35H35Cl2FN2O7 and a molecular weight of 685.58 g/mol. Its IUPAC name is tert-butyl (2'S,3S,4'R)-6-chloro-4'-[5-chloro-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2'S,3S,4'R)-6-chloro-4'-[5-chloro-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate
PubChem CID46835821
Molecular FormulaC35H35Cl2FN2O7
Molecular Weight685.58 g/mol
Exact Mass684.18
IUPAC Nametert-butyl (2'S,3S,4'R)-6-chloro-4'-[5-chloro-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate
SMILESCOC(=O)C(C)(C)Oc1ccc(Cl)cc1[C@H]1CC(=O)N[C@@H](c2cc(F)ccc2C)[C@]12C(=O)N(C(=O)OC(C)(C)C)c1cc(Cl)ccc12
InChIInChI=1S/C35H35Cl2FN2O7/c1-18-8-11-21(38)16-22(18)29-35(24-12-9-20(37)15-26(24)40(30(35)42)32(44)47-33(2,3)4)25(17-28(41)39-29)23-14-19(36)10-13-27(23)46-34(5,6)31(43)45-7/h8-16,25,29H,17H2,1-7H3,(H,39,41)/t25-,29+,35-/m1/s1
InChIKeyFRONBCKJQYZPBH-HXVSLEDBSA-N
XLogP7.34
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.58
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2'S,3S,4'R)-6-chloro-4'-[5-chloro-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2'S,3S,4'R)-6-chloro-4'-[5-chloro-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate?
The IUPAC name of tert-butyl (2'S,3S,4'R)-6-chloro-4'-[5-chloro-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate (CID 46835821) is tert-butyl (2'S,3S,4'R)-6-chloro-4'-[5-chloro-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate.
What is the SMILES notation for tert-butyl (2'S,3S,4'R)-6-chloro-4'-[5-chloro-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate?
The canonical SMILES for tert-butyl (2'S,3S,4'R)-6-chloro-4'-[5-chloro-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate is COC(=O)C(C)(C)Oc1ccc(Cl)cc1[C@H]1CC(=O)N[C@@H](c2cc(F)ccc2C)[C@]12C(=O)N(C(=O)OC(C)(C)C)c1cc(Cl)ccc12.
What is the InChIKey of tert-butyl (2'S,3S,4'R)-6-chloro-4'-[5-chloro-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate?
The InChIKey is FRONBCKJQYZPBH-HXVSLEDBSA-N. The full InChI is InChI=1S/C35H35Cl2FN2O7/c1-18-8-11-21(38)16-22(18)29-35(24-12-9-20(37)15-26(24)40(30(35)42)32(44)47-33(2,3)4)25(17-28(41)39-29)23-14-19(36)10-13-27(23)46-34(5,6)31(43)45-7/h8-16,25,29H,17H2,1-7H3,(H,39,41)/t25-,29+,35-/m1/s1.
What are the key properties of tert-butyl (2'S,3S,4'R)-6-chloro-4'-[5-chloro-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate?
tert-butyl (2'S,3S,4'R)-6-chloro-4'-[5-chloro-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate has a molecular weight of 685.58 g/mol, XLogP of 7.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2'S,3S,4'R)-6-chloro-4'-[5-chloro-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate is sourced from PubChem (CID 46835821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).