(3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-[(3-ethoxyphenyl)methyl]-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'-carboxylic acid

C36H29Cl2FN4O4 — CID 129264147

IUPAC(3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-[(3-ethoxyphenyl)methyl]-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'-carboxylic acid
SMILESCCOc1cccc(CN2[C@H]3Cc4c5cc(C)c(C(=O)O)cc5nn4[C@H]3[C@H](c3cccc(Cl)c3F)[C@]23C(=O)Nc2cc(Cl)ccc23)c1
InChIInChI=1S/C36H29Cl2FN4O4/c1-3-47-21-7-4-6-19(13-21)17-42-30-16-29-24-12-18(2)23(34(44)45)15-27(24)41-43(29)33(30)31(22-8-5-9-26(38)32(22)39)36(42)25-11-10-20(37)14-28(25)40-35(36)46/h4-15,30-31,33H,3,16-17H2,1-2H3,(H,40,46)(H,44,45)/t30-,31-,33+,36+/m0/s1
InChIKeyUHVPLUOTGRLCBM-VKOIOGAXSA-N
MW671.56 g/mol
LogP7.50
Rot. Bonds6

About (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-[(3-ethoxyphenyl)methyl]-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'-carboxylic acid

(3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-[(3-ethoxyphenyl)methyl]-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'-carboxylic acid (PubChem CID 129264147) has the molecular formula C36H29Cl2FN4O4 and a molecular weight of 671.56 g/mol. Its IUPAC name is (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-[(3-ethoxyphenyl)methyl]-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'-carboxylic acid.

Molecular Properties

Compound Name(3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-[(3-ethoxyphenyl)methyl]-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'-carboxylic acid
PubChem CID129264147
Molecular FormulaC36H29Cl2FN4O4
Molecular Weight671.56 g/mol
Exact Mass670.15
IUPAC Name(3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-[(3-ethoxyphenyl)methyl]-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'-carboxylic acid
SMILESCCOc1cccc(CN2[C@H]3Cc4c5cc(C)c(C(=O)O)cc5nn4[C@H]3[C@H](c3cccc(Cl)c3F)[C@]23C(=O)Nc2cc(Cl)ccc23)c1
InChIInChI=1S/C36H29Cl2FN4O4/c1-3-47-21-7-4-6-19(13-21)17-42-30-16-29-24-12-18(2)23(34(44)45)15-27(24)41-43(29)33(30)31(22-8-5-9-26(38)32(22)39)36(42)25-11-10-20(37)14-28(25)40-35(36)46/h4-15,30-31,33H,3,16-17H2,1-2H3,(H,40,46)(H,44,45)/t30-,31-,33+,36+/m0/s1
InChIKeyUHVPLUOTGRLCBM-VKOIOGAXSA-N
XLogP7.50
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 ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-[(3-ethoxyphenyl)methyl]-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'-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-[(3-ethoxyphenyl)methyl]-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'-carboxylic acid?
The IUPAC name of (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-[(3-ethoxyphenyl)methyl]-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'-carboxylic acid (CID 129264147) is (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-[(3-ethoxyphenyl)methyl]-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'-carboxylic acid.
What is the SMILES notation for (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-[(3-ethoxyphenyl)methyl]-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'-carboxylic acid?
The canonical SMILES for (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-[(3-ethoxyphenyl)methyl]-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'-carboxylic acid is CCOc1cccc(CN2[C@H]3Cc4c5cc(C)c(C(=O)O)cc5nn4[C@H]3[C@H](c3cccc(Cl)c3F)[C@]23C(=O)Nc2cc(Cl)ccc23)c1.
What is the InChIKey of (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-[(3-ethoxyphenyl)methyl]-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'-carboxylic acid?
The InChIKey is UHVPLUOTGRLCBM-VKOIOGAXSA-N. The full InChI is InChI=1S/C36H29Cl2FN4O4/c1-3-47-21-7-4-6-19(13-21)17-42-30-16-29-24-12-18(2)23(34(44)45)15-27(24)41-43(29)33(30)31(22-8-5-9-26(38)32(22)39)36(42)25-11-10-20(37)14-28(25)40-35(36)46/h4-15,30-31,33H,3,16-17H2,1-2H3,(H,40,46)(H,44,45)/t30-,31-,33+,36+/m0/s1.
What are the key properties of (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-[(3-ethoxyphenyl)methyl]-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'-carboxylic acid?
(3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-[(3-ethoxyphenyl)methyl]-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'-carboxylic acid has a molecular weight of 671.56 g/mol, XLogP of 7.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-[(3-ethoxyphenyl)methyl]-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'-carboxylic acid is sourced from PubChem (CID 129264147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).