6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-1'-(2-hydroxy-1,2-diphenylethyl)-2-oxo-N-[2-(2,2,4-trimethyl-1,3-dioxolan-4-yl)ethyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide

C45H50Cl2FN3O5 — CID 77487007

IUPAC6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-1'-(2-hydroxy-1,2-diphenylethyl)-2-oxo-N-[2-(2,2,4-trimethyl-1,3-dioxolan-4-yl)ethyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
SMILESCC(C)(C)CC1N(C(c2ccccc2)C(O)c2ccccc2)C(C(=O)NCCC2(C)COC(C)(C)O2)C(c2cccc(Cl)c2)C12C(=O)Nc1cc(Cl)c(F)cc12
InChIInChI=1S/C45H50Cl2FN3O5/c1-42(2,3)25-35-45(31-23-33(48)32(47)24-34(31)50-41(45)54)36(29-18-13-19-30(46)22-29)38(40(53)49-21-20-44(6)26-55-43(4,5)56-44)51(35)37(27-14-9-7-10-15-27)39(52)28-16-11-8-12-17-28/h7-19,22-24,35-39,52H,20-21,25-26H2,1-6H3,(H,49,53)(H,50,54)
InChIKeyBSJNWRROXXAARK-UHFFFAOYSA-N
MW802.82 g/mol
LogP9.12
Rot. Bonds10

About 6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-1'-(2-hydroxy-1,2-diphenylethyl)-2-oxo-N-[2-(2,2,4-trimethyl-1,3-dioxolan-4-yl)ethyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide

6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-1'-(2-hydroxy-1,2-diphenylethyl)-2-oxo-N-[2-(2,2,4-trimethyl-1,3-dioxolan-4-yl)ethyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 77487007) has the molecular formula C45H50Cl2FN3O5 and a molecular weight of 802.82 g/mol. Its IUPAC name is 6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-1'-(2-hydroxy-1,2-diphenylethyl)-2-oxo-N-[2-(2,2,4-trimethyl-1,3-dioxolan-4-yl)ethyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

Compound Name6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-1'-(2-hydroxy-1,2-diphenylethyl)-2-oxo-N-[2-(2,2,4-trimethyl-1,3-dioxolan-4-yl)ethyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
PubChem CID77487007
Molecular FormulaC45H50Cl2FN3O5
Molecular Weight802.82 g/mol
Exact Mass801.31
IUPAC Name6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-1'-(2-hydroxy-1,2-diphenylethyl)-2-oxo-N-[2-(2,2,4-trimethyl-1,3-dioxolan-4-yl)ethyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
SMILESCC(C)(C)CC1N(C(c2ccccc2)C(O)c2ccccc2)C(C(=O)NCCC2(C)COC(C)(C)O2)C(c2cccc(Cl)c2)C12C(=O)Nc1cc(Cl)c(F)cc12
InChIInChI=1S/C45H50Cl2FN3O5/c1-42(2,3)25-35-45(31-23-33(48)32(47)24-34(31)50-41(45)54)36(29-18-13-19-30(46)22-29)38(40(53)49-21-20-44(6)26-55-43(4,5)56-44)51(35)37(27-14-9-7-10-15-27)39(52)28-16-11-8-12-17-28/h7-19,22-24,35-39,52H,20-21,25-26H2,1-6H3,(H,49,53)(H,50,54)
InChIKeyBSJNWRROXXAARK-UHFFFAOYSA-N
XLogP9.12
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.82
LogP ≤ 59.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-1'-(2-hydroxy-1,2-diphenylethyl)-2-oxo-N-[2-(2,2,4-trimethyl-1,3-dioxolan-4-yl)ethyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-1'-(2-hydroxy-1,2-diphenylethyl)-2-oxo-N-[2-(2,2,4-trimethyl-1,3-dioxolan-4-yl)ethyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
The IUPAC name of 6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-1'-(2-hydroxy-1,2-diphenylethyl)-2-oxo-N-[2-(2,2,4-trimethyl-1,3-dioxolan-4-yl)ethyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (CID 77487007) is 6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-1'-(2-hydroxy-1,2-diphenylethyl)-2-oxo-N-[2-(2,2,4-trimethyl-1,3-dioxolan-4-yl)ethyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.
What is the SMILES notation for 6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-1'-(2-hydroxy-1,2-diphenylethyl)-2-oxo-N-[2-(2,2,4-trimethyl-1,3-dioxolan-4-yl)ethyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
The canonical SMILES for 6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-1'-(2-hydroxy-1,2-diphenylethyl)-2-oxo-N-[2-(2,2,4-trimethyl-1,3-dioxolan-4-yl)ethyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is CC(C)(C)CC1N(C(c2ccccc2)C(O)c2ccccc2)C(C(=O)NCCC2(C)COC(C)(C)O2)C(c2cccc(Cl)c2)C12C(=O)Nc1cc(Cl)c(F)cc12.
What is the InChIKey of 6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-1'-(2-hydroxy-1,2-diphenylethyl)-2-oxo-N-[2-(2,2,4-trimethyl-1,3-dioxolan-4-yl)ethyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
The InChIKey is BSJNWRROXXAARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50Cl2FN3O5/c1-42(2,3)25-35-45(31-23-33(48)32(47)24-34(31)50-41(45)54)36(29-18-13-19-30(46)22-29)38(40(53)49-21-20-44(6)26-55-43(4,5)56-44)51(35)37(27-14-9-7-10-15-27)39(52)28-16-11-8-12-17-28/h7-19,22-24,35-39,52H,20-21,25-26H2,1-6H3,(H,49,53)(H,50,54).
What are the key properties of 6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-1'-(2-hydroxy-1,2-diphenylethyl)-2-oxo-N-[2-(2,2,4-trimethyl-1,3-dioxolan-4-yl)ethyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?
6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-1'-(2-hydroxy-1,2-diphenylethyl)-2-oxo-N-[2-(2,2,4-trimethyl-1,3-dioxolan-4-yl)ethyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 802.82 g/mol, XLogP of 9.12, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-1'-(2-hydroxy-1,2-diphenylethyl)-2-oxo-N-[2-(2,2,4-trimethyl-1,3-dioxolan-4-yl)ethyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 77487007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).