methyl 4-[[[(3R,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carbonyl]-methylamino]methyl]benzoate

C37H34Cl2FN3O5 — CID 118639835

IUPACmethyl 4-[[[(3R,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carbonyl]-methylamino]methyl]benzoate
SMILESCCOc1cccc(CN2CC(C(=O)N(C)Cc3ccc(C(=O)OC)cc3)[C@H](c3cccc(Cl)c3F)[C@@]23C(=O)Nc2cc(Cl)ccc23)c1
InChIInChI=1S/C37H34Cl2FN3O5/c1-4-48-26-8-5-7-23(17-26)20-43-21-28(34(44)42(2)19-22-11-13-24(14-12-22)35(45)47-3)32(27-9-6-10-30(39)33(27)40)37(43)29-16-15-25(38)18-31(29)41-36(37)46/h5-18,28,32H,4,19-21H2,1-3H3,(H,41,46)/t28?,32-,37-/m0/s1
InChIKeyFJKBAINFJBSFLO-POYJQBJYSA-N
MW690.60 g/mol
LogP7.04
Rot. Bonds9

About methyl 4-[[[(3R,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carbonyl]-methylamino]methyl]benzoate

methyl 4-[[[(3R,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carbonyl]-methylamino]methyl]benzoate (PubChem CID 118639835) has the molecular formula C37H34Cl2FN3O5 and a molecular weight of 690.60 g/mol. Its IUPAC name is methyl 4-[[[(3R,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carbonyl]-methylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[(3R,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carbonyl]-methylamino]methyl]benzoate
PubChem CID118639835
Molecular FormulaC37H34Cl2FN3O5
Molecular Weight690.60 g/mol
Exact Mass689.19
IUPAC Namemethyl 4-[[[(3R,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carbonyl]-methylamino]methyl]benzoate
SMILESCCOc1cccc(CN2CC(C(=O)N(C)Cc3ccc(C(=O)OC)cc3)[C@H](c3cccc(Cl)c3F)[C@@]23C(=O)Nc2cc(Cl)ccc23)c1
InChIInChI=1S/C37H34Cl2FN3O5/c1-4-48-26-8-5-7-23(17-26)20-43-21-28(34(44)42(2)19-22-11-13-24(14-12-22)35(45)47-3)32(27-9-6-10-30(39)33(27)40)37(43)29-16-15-25(38)18-31(29)41-36(37)46/h5-18,28,32H,4,19-21H2,1-3H3,(H,41,46)/t28?,32-,37-/m0/s1
InChIKeyFJKBAINFJBSFLO-POYJQBJYSA-N
XLogP7.04
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.60
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[[(3R,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carbonyl]-methylamino]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[acetyl-[2-[(2'R,3S,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]ethyl]amino]benzoate
CID 146426316
4-[[(3R,3'R,3'aS,6'aR)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[2,3-c]pyrrole]-5'-yl]methyl]benzoic acid
CID 118636548
(3S,3'R,3'aS,6'aR)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]spiro[1H-indole-3,2'-3a,5,6,6a-tetrahydro-3H-pyrrolo[2,3-c]pyrrole]-2,4'-dione
CID 118641415
ethyl 2-[(3S,3'aS,6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,5'-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole]-1'-yl]acetate
CID 118439640
2-[[(3R,3'aR,6'R,6'aR)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,5'-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole]-1'-yl]methyl]cyclopropane-1-carboxylic acid
CID 118439650
(10S,11R,12S,14R)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-[(3-ethoxyphenyl)methyl]-N-hydroxy-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-5-carboxamide
CID 129271354
methyl 4-[2-[(2'S,3S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]acetyl]-2-methyl-5-nitrobenzoate
CID 157128669
(10S,11R,12S,14R)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-[(3-ethoxyphenyl)methyl]-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-5-carboxamide;methane
CID 157416567
(3S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-[(3-ethoxyphenyl)methyl]-N-(2-methoxyethyl)-4'-methyl-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxamide
CID 129264245
2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]acetaldehyde;methane
CID 157146417
(3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-[(3-ethoxyphenyl)methyl]-N-(2-methoxyethyl)-4'-methyl-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxamide;methane
CID 158146353
(3S,3'R,4'R,7'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-6'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,5'-9-oxa-1,6,17-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene]-14'-carboxylic acid
CID 138708434

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(3R,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carbonyl]-methylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[[(3R,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carbonyl]-methylamino]methyl]benzoate (CID 118639835) is methyl 4-[[[(3R,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carbonyl]-methylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[(3R,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carbonyl]-methylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[(3R,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carbonyl]-methylamino]methyl]benzoate is CCOc1cccc(CN2CC(C(=O)N(C)Cc3ccc(C(=O)OC)cc3)[C@H](c3cccc(Cl)c3F)[C@@]23C(=O)Nc2cc(Cl)ccc23)c1.
What is the InChIKey of methyl 4-[[[(3R,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carbonyl]-methylamino]methyl]benzoate?
The InChIKey is FJKBAINFJBSFLO-POYJQBJYSA-N. The full InChI is InChI=1S/C37H34Cl2FN3O5/c1-4-48-26-8-5-7-23(17-26)20-43-21-28(34(44)42(2)19-22-11-13-24(14-12-22)35(45)47-3)32(27-9-6-10-30(39)33(27)40)37(43)29-16-15-25(38)18-31(29)41-36(37)46/h5-18,28,32H,4,19-21H2,1-3H3,(H,41,46)/t28?,32-,37-/m0/s1.
What are the key properties of methyl 4-[[[(3R,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carbonyl]-methylamino]methyl]benzoate?
methyl 4-[[[(3R,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carbonyl]-methylamino]methyl]benzoate has a molecular weight of 690.60 g/mol, XLogP of 7.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(3R,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carbonyl]-methylamino]methyl]benzoate is sourced from PubChem (CID 118639835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).