methyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]benzoate

C37H32Cl2FN3O5 — CID 118636457

IUPACmethyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]benzoate
SMILESCCOc1cccc(CN2[C@H]3CCN(c4ccc(C(=O)OC)cc4)C(=O)[C@H]3[C@H](c3cccc(Cl)c3F)[C@]23C(=O)Nc2cc(Cl)ccc23)c1
InChIInChI=1S/C37H32Cl2FN3O5/c1-3-48-25-7-4-6-21(18-25)20-43-30-16-17-42(24-13-10-22(11-14-24)35(45)47-2)34(44)31(30)32(26-8-5-9-28(39)33(26)40)37(43)27-15-12-23(38)19-29(27)41-36(37)46/h4-15,18-19,30-32H,3,16-17,20H2,1-2H3,(H,41,46)/t30-,31+,32-,37+/m0/s1
InChIKeyVGSXOTBOORJFRS-AWYYSMRRSA-N
MW688.58 g/mol
LogP7.19
Rot. Bonds7

About methyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]benzoate

methyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]benzoate (PubChem CID 118636457) has the molecular formula C37H32Cl2FN3O5 and a molecular weight of 688.58 g/mol. Its IUPAC name is methyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]benzoate
PubChem CID118636457
Molecular FormulaC37H32Cl2FN3O5
Molecular Weight688.58 g/mol
Exact Mass687.17
IUPAC Namemethyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]benzoate
SMILESCCOc1cccc(CN2[C@H]3CCN(c4ccc(C(=O)OC)cc4)C(=O)[C@H]3[C@H](c3cccc(Cl)c3F)[C@]23C(=O)Nc2cc(Cl)ccc23)c1
InChIInChI=1S/C37H32Cl2FN3O5/c1-3-48-25-7-4-6-21(18-25)20-43-30-16-17-42(24-13-10-22(11-14-24)35(45)47-2)34(44)31(30)32(26-8-5-9-28(39)33(26)40)37(43)27-15-12-23(38)19-29(27)41-36(37)46/h4-15,18-19,30-32H,3,16-17,20H2,1-2H3,(H,41,46)/t30-,31+,32-,37+/m0/s1
InChIKeyVGSXOTBOORJFRS-AWYYSMRRSA-N
XLogP7.19
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.58
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]benzoate?
The IUPAC name of methyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]benzoate (CID 118636457) is methyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]benzoate.
What is the SMILES notation for methyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]benzoate?
The canonical SMILES for methyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]benzoate is CCOc1cccc(CN2[C@H]3CCN(c4ccc(C(=O)OC)cc4)C(=O)[C@H]3[C@H](c3cccc(Cl)c3F)[C@]23C(=O)Nc2cc(Cl)ccc23)c1.
What is the InChIKey of methyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]benzoate?
The InChIKey is VGSXOTBOORJFRS-AWYYSMRRSA-N. The full InChI is InChI=1S/C37H32Cl2FN3O5/c1-3-48-25-7-4-6-21(18-25)20-43-30-16-17-42(24-13-10-22(11-14-24)35(45)47-2)34(44)31(30)32(26-8-5-9-28(39)33(26)40)37(43)27-15-12-23(38)19-29(27)41-36(37)46/h4-15,18-19,30-32H,3,16-17,20H2,1-2H3,(H,41,46)/t30-,31+,32-,37+/m0/s1.
What are the key properties of methyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]benzoate?
methyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]benzoate has a molecular weight of 688.58 g/mol, XLogP of 7.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]benzoate is sourced from PubChem (CID 118636457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).