methyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylate

C37H31Cl2FN4O4 — CID 129028659

IUPACmethyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylate
SMILESCCOc1cccc(CN2[C@H]3CCn4c(nc5cc(C(=O)OC)ccc54)[C@H]3[C@H](c3cccc(Cl)c3F)[C@]23C(=O)Nc2cc(Cl)ccc23)c1
InChIInChI=1S/C37H31Cl2FN4O4/c1-3-48-23-7-4-6-20(16-23)19-44-30-14-15-43-29-13-10-21(35(45)47-2)17-28(29)41-34(43)31(30)32(24-8-5-9-26(39)33(24)40)37(44)25-12-11-22(38)18-27(25)42-36(37)46/h4-13,16-18,30-32H,3,14-15,19H2,1-2H3,(H,42,46)/t30-,31+,32-,37+/m0/s1
InChIKeyGPGMKRVMKCLUPX-AWYYSMRRSA-N
MW685.58 g/mol
LogP7.67
Rot. Bonds6

About methyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylate

methyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylate (PubChem CID 129028659) has the molecular formula C37H31Cl2FN4O4 and a molecular weight of 685.58 g/mol. Its IUPAC name is methyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylate.

Molecular Properties

Compound Namemethyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylate
PubChem CID129028659
Molecular FormulaC37H31Cl2FN4O4
Molecular Weight685.58 g/mol
Exact Mass684.17
IUPAC Namemethyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylate
SMILESCCOc1cccc(CN2[C@H]3CCn4c(nc5cc(C(=O)OC)ccc54)[C@H]3[C@H](c3cccc(Cl)c3F)[C@]23C(=O)Nc2cc(Cl)ccc23)c1
InChIInChI=1S/C37H31Cl2FN4O4/c1-3-48-23-7-4-6-20(16-23)19-44-30-14-15-43-29-13-10-21(35(45)47-2)17-28(29)41-34(43)31(30)32(24-8-5-9-26(39)33(24)40)37(44)25-12-11-22(38)18-27(25)42-36(37)46/h4-13,16-18,30-32H,3,14-15,19H2,1-2H3,(H,42,46)/t30-,31+,32-,37+/m0/s1
InChIKeyGPGMKRVMKCLUPX-AWYYSMRRSA-N
XLogP7.67
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.58
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylate?
The IUPAC name of methyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylate (CID 129028659) is methyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylate.
What is the SMILES notation for methyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylate?
The canonical SMILES for methyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylate is CCOc1cccc(CN2[C@H]3CCn4c(nc5cc(C(=O)OC)ccc54)[C@H]3[C@H](c3cccc(Cl)c3F)[C@]23C(=O)Nc2cc(Cl)ccc23)c1.
What is the InChIKey of methyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylate?
The InChIKey is GPGMKRVMKCLUPX-AWYYSMRRSA-N. The full InChI is InChI=1S/C37H31Cl2FN4O4/c1-3-48-23-7-4-6-20(16-23)19-44-30-14-15-43-29-13-10-21(35(45)47-2)17-28(29)41-34(43)31(30)32(24-8-5-9-26(39)33(24)40)37(44)25-12-11-22(38)18-27(25)42-36(37)46/h4-13,16-18,30-32H,3,14-15,19H2,1-2H3,(H,42,46)/t30-,31+,32-,37+/m0/s1.
What are the key properties of methyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylate?
methyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylate has a molecular weight of 685.58 g/mol, XLogP of 7.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylate is sourced from PubChem (CID 129028659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).