(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'-carboxylic acid

C36H29Cl2FN4O4 — CID 129029125

IUPAC(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'-carboxylic acid
SMILESCCOc1cccc(CN2[C@H]3CCn4c(nc5cc(C(=O)O)ccc54)[C@H]3[C@H](c3cccc(Cl)c3F)[C@]23C(=O)Nc2cc(Cl)ccc23)c1
InChIInChI=1S/C36H29Cl2FN4O4/c1-2-47-22-6-3-5-19(15-22)18-43-29-13-14-42-28-12-9-20(34(44)45)16-27(28)40-33(42)30(29)31(23-7-4-8-25(38)32(23)39)36(43)24-11-10-21(37)17-26(24)41-35(36)46/h3-12,15-17,29-31H,2,13-14,18H2,1H3,(H,41,46)(H,44,45)/t29-,30+,31-,36+/m0/s1
InChIKeyNTPHWEOQINJKPH-GHFJTSGJSA-N
MW671.56 g/mol
LogP7.58
Rot. Bonds6

About (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'-carboxylic acid

(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'-carboxylic acid (PubChem CID 129029125) has the molecular formula C36H29Cl2FN4O4 and a molecular weight of 671.56 g/mol. Its IUPAC name is (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'-carboxylic acid.

Molecular Properties

Compound Name(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'-carboxylic acid
PubChem CID129029125
Molecular FormulaC36H29Cl2FN4O4
Molecular Weight671.56 g/mol
Exact Mass670.15
IUPAC Name(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'-carboxylic acid
SMILESCCOc1cccc(CN2[C@H]3CCn4c(nc5cc(C(=O)O)ccc54)[C@H]3[C@H](c3cccc(Cl)c3F)[C@]23C(=O)Nc2cc(Cl)ccc23)c1
InChIInChI=1S/C36H29Cl2FN4O4/c1-2-47-22-6-3-5-19(15-22)18-43-29-13-14-42-28-12-9-20(34(44)45)16-27(28)40-33(42)30(29)31(23-7-4-8-25(38)32(23)39)36(43)24-11-10-21(37)17-26(24)41-35(36)46/h3-12,15-17,29-31H,2,13-14,18H2,1H3,(H,41,46)(H,44,45)/t29-,30+,31-,36+/m0/s1
InChIKeyNTPHWEOQINJKPH-GHFJTSGJSA-N
XLogP7.58
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.56
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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'-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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'-carboxylic acid?
The IUPAC name of (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'-carboxylic acid (CID 129029125) is (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'-carboxylic acid.
What is the SMILES notation for (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'-carboxylic acid?
The canonical SMILES for (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'-carboxylic acid is CCOc1cccc(CN2[C@H]3CCn4c(nc5cc(C(=O)O)ccc54)[C@H]3[C@H](c3cccc(Cl)c3F)[C@]23C(=O)Nc2cc(Cl)ccc23)c1.
What is the InChIKey of (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'-carboxylic acid?
The InChIKey is NTPHWEOQINJKPH-GHFJTSGJSA-N. The full InChI is InChI=1S/C36H29Cl2FN4O4/c1-2-47-22-6-3-5-19(15-22)18-43-29-13-14-42-28-12-9-20(34(44)45)16-27(28)40-33(42)30(29)31(23-7-4-8-25(38)32(23)39)36(43)24-11-10-21(37)17-26(24)41-35(36)46/h3-12,15-17,29-31H,2,13-14,18H2,1H3,(H,41,46)(H,44,45)/t29-,30+,31-,36+/m0/s1.
What are the key properties of (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'-carboxylic acid?
(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'-carboxylic acid has a molecular weight of 671.56 g/mol, XLogP of 7.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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'-carboxylic acid is sourced from PubChem (CID 129029125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).