(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

C36H29Cl2FN4O5 — CID 138708434

About (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

(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 (PubChem CID 138708434) has the molecular formula C36H29Cl2FN4O5 and a molecular weight of 687.56 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 138708434
• Molecular Formula: C36H29Cl2FN4O5
• Molecular Weight: 687.56 g/mol
• Exact Mass: 686.15
• IUPAC Name: (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
• SMILES: CCOc1cccc(CN2[C@H]3COc4c5ccc(C(=O)O)cc5nn4C[C@H]3[C@H](c3cccc(Cl)c3F)[C@]23C(=O)Nc2cc(Cl)ccc23)c1
• InChI: InChI=1S/C36H29Cl2FN4O5/c1-2-47-22-6-3-5-19(13-22)16-42-30-18-48-33-23-11-9-20(34(44)45)14-28(23)41-43(33)17-25(30)31(24-7-4-8-27(38)32(24)39)36(42)26-12-10-21(37)15-29(26)40-35(36)46/h3-15,25,30-31H,2,16-18H2,1H3,(H,40,46)(H,44,45)/t25-,30+,31+,36-/m1/s1
• InChIKey: AJYWSFIFTFZQSN-NUJYHDEESA-N
• XLogP: 7.10
• TPSA: 105.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.56
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCOc1cccc(CN2[C@H]3COc4c5ccc(C(=O)O)cc5nn4C[C@H]3[C@H](c3cccc(Cl)c3F)[C@]23C(=O)Nc2cc(Cl)ccc23)c1.

What is the InChIKey of (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?

The InChIKey is AJYWSFIFTFZQSN-NUJYHDEESA-N. The full InChI is InChI=1S/C36H29Cl2FN4O5/c1-2-47-22-6-3-5-19(13-22)16-42-30-18-48-33-23-11-9-20(34(44)45)14-28(23)41-43(33)17-25(30)31(24-7-4-8-27(38)32(24)39)36(42)26-12-10-21(37)15-29(26)40-35(36)46/h3-15,25,30-31H,2,16-18H2,1H3,(H,40,46)(H,44,45)/t25-,30+,31+,36-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 687.56 g/mol, XLogP of 7.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 138708434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).