2-methylpropyl (2'S,3S,4'R)-6-chloro-4'-[5-chloro-2-[3-(methylsulfonylcarbamoyl)pentan-3-yloxy]phenyl]-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate

C37H40Cl2FN3O8S — CID 46853126

IUPAC2-methylpropyl (2'S,3S,4'R)-6-chloro-4'-[5-chloro-2-[3-(methylsulfonylcarbamoyl)pentan-3-yloxy]phenyl]-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate
SMILESCCC(CC)(Oc1ccc(Cl)cc1[C@H]1CC(=O)N[C@@H](c2cc(F)ccc2C)[C@]12C(=O)N(C(=O)OCC(C)C)c1cc(Cl)ccc12)C(=O)NS(C)(=O)=O
InChIInChI=1S/C37H40Cl2FN3O8S/c1-7-36(8-2,33(45)42-52(6,48)49)51-30-14-11-22(38)15-26(30)28-18-31(44)41-32(25-17-24(40)12-9-21(25)5)37(28)27-13-10-23(39)16-29(27)43(34(37)46)35(47)50-19-20(3)4/h9-17,20,28,32H,7-8,18-19H2,1-6H3,(H,41,44)(H,42,45)/t28-,32+,37-/m1/s1
InChIKeyHGBAXXXREGEFKC-QHDQCDCWSA-N
MW776.71 g/mol
LogP6.88
Rot. Bonds10

About 2-methylpropyl (2'S,3S,4'R)-6-chloro-4'-[5-chloro-2-[3-(methylsulfonylcarbamoyl)pentan-3-yloxy]phenyl]-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate

2-methylpropyl (2'S,3S,4'R)-6-chloro-4'-[5-chloro-2-[3-(methylsulfonylcarbamoyl)pentan-3-yloxy]phenyl]-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate (PubChem CID 46853126) has the molecular formula C37H40Cl2FN3O8S and a molecular weight of 776.71 g/mol. Its IUPAC name is 2-methylpropyl (2'S,3S,4'R)-6-chloro-4'-[5-chloro-2-[3-(methylsulfonylcarbamoyl)pentan-3-yloxy]phenyl]-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl (2'S,3S,4'R)-6-chloro-4'-[5-chloro-2-[3-(methylsulfonylcarbamoyl)pentan-3-yloxy]phenyl]-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate
PubChem CID46853126
Molecular FormulaC37H40Cl2FN3O8S
Molecular Weight776.71 g/mol
Exact Mass775.19
IUPAC Name2-methylpropyl (2'S,3S,4'R)-6-chloro-4'-[5-chloro-2-[3-(methylsulfonylcarbamoyl)pentan-3-yloxy]phenyl]-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate
SMILESCCC(CC)(Oc1ccc(Cl)cc1[C@H]1CC(=O)N[C@@H](c2cc(F)ccc2C)[C@]12C(=O)N(C(=O)OCC(C)C)c1cc(Cl)ccc12)C(=O)NS(C)(=O)=O
InChIInChI=1S/C37H40Cl2FN3O8S/c1-7-36(8-2,33(45)42-52(6,48)49)51-30-14-11-22(38)15-26(30)28-18-31(44)41-32(25-17-24(40)12-9-21(25)5)37(28)27-13-10-23(39)16-29(27)43(34(37)46)35(47)50-19-20(3)4/h9-17,20,28,32H,7-8,18-19H2,1-6H3,(H,41,44)(H,42,45)/t28-,32+,37-/m1/s1
InChIKeyHGBAXXXREGEFKC-QHDQCDCWSA-N
XLogP6.88
TPSA148.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.71
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-methylpropyl (2'S,3S,4'R)-6-chloro-4'-[5-chloro-2-[3-(methylsulfonylcarbamoyl)pentan-3-yloxy]phenyl]-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2'S,3S,4'R)-6-chloro-4'-[5-chloro-2-[3-(methylsulfonylcarbamoyl)pentan-3-yloxy]phenyl]-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate?
The IUPAC name of 2-methylpropyl (2'S,3S,4'R)-6-chloro-4'-[5-chloro-2-[3-(methylsulfonylcarbamoyl)pentan-3-yloxy]phenyl]-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate (CID 46853126) is 2-methylpropyl (2'S,3S,4'R)-6-chloro-4'-[5-chloro-2-[3-(methylsulfonylcarbamoyl)pentan-3-yloxy]phenyl]-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate.
What is the SMILES notation for 2-methylpropyl (2'S,3S,4'R)-6-chloro-4'-[5-chloro-2-[3-(methylsulfonylcarbamoyl)pentan-3-yloxy]phenyl]-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate?
The canonical SMILES for 2-methylpropyl (2'S,3S,4'R)-6-chloro-4'-[5-chloro-2-[3-(methylsulfonylcarbamoyl)pentan-3-yloxy]phenyl]-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate is CCC(CC)(Oc1ccc(Cl)cc1[C@H]1CC(=O)N[C@@H](c2cc(F)ccc2C)[C@]12C(=O)N(C(=O)OCC(C)C)c1cc(Cl)ccc12)C(=O)NS(C)(=O)=O.
What is the InChIKey of 2-methylpropyl (2'S,3S,4'R)-6-chloro-4'-[5-chloro-2-[3-(methylsulfonylcarbamoyl)pentan-3-yloxy]phenyl]-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate?
The InChIKey is HGBAXXXREGEFKC-QHDQCDCWSA-N. The full InChI is InChI=1S/C37H40Cl2FN3O8S/c1-7-36(8-2,33(45)42-52(6,48)49)51-30-14-11-22(38)15-26(30)28-18-31(44)41-32(25-17-24(40)12-9-21(25)5)37(28)27-13-10-23(39)16-29(27)43(34(37)46)35(47)50-19-20(3)4/h9-17,20,28,32H,7-8,18-19H2,1-6H3,(H,41,44)(H,42,45)/t28-,32+,37-/m1/s1.
What are the key properties of 2-methylpropyl (2'S,3S,4'R)-6-chloro-4'-[5-chloro-2-[3-(methylsulfonylcarbamoyl)pentan-3-yloxy]phenyl]-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate?
2-methylpropyl (2'S,3S,4'R)-6-chloro-4'-[5-chloro-2-[3-(methylsulfonylcarbamoyl)pentan-3-yloxy]phenyl]-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate has a molecular weight of 776.71 g/mol, XLogP of 6.88, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (2'S,3S,4'R)-6-chloro-4'-[5-chloro-2-[3-(methylsulfonylcarbamoyl)pentan-3-yloxy]phenyl]-2'-(5-fluoro-2-methylphenyl)-2,6'-dioxospiro[indole-3,3'-piperidine]-1-carboxylate is sourced from PubChem (CID 46853126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).