(3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-[(3-ethoxyphenyl)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'-ethyl-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)-2-oxo-13'-propylspiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylic acid

C92H71Cl6F3N12O10 — CID 157201137

IUPAC(3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-[(3-ethoxyphenyl)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'-ethyl-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)-2-oxo-13'-propylspiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylic acid
SMILESCCCN1[C@H]2Cc3c4ccc(C(=O)O)cc4nn3[C@H]2[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12.CCN1[C@H]2Cc3c4ccc(C(=O)O)cc4nn3[C@H]2[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12.CCOc1cccc(CN2[C@H]3Cc4c5ccc(C(=O)O)cc5nn4[C@H]3[C@H](c3cccc(Cl)c3F)[C@]23C(=O)Nc2cc(Cl)ccc23)c1
InChIInChI=1S/C35H27Cl2FN4O4.C29H23Cl2FN4O3.C28H21Cl2FN4O3/c1-2-46-21-6-3-5-18(13-21)17-41-29-16-28-22-11-9-19(33(43)44)14-26(22)40-42(28)32(29)30(23-7-4-8-25(37)31(23)38)35(41)24-12-10-20(36)15-27(24)39-34(35)45;1-2-10-35-23-13-22-16-8-6-14(27(37)38)11-20(16)34-36(22)26(23)24(17-4-3-5-19(31)25(17)32)29(35)18-9-7-15(30)12-21(18)33-28(29)39;1-2-34-22-12-21-15-8-6-13(26(36)37)10-19(15)33-35(21)25(22)23(16-4-3-5-18(30)24(16)31)28(34)17-9-7-14(29)11-20(17)32-27(28)38/h3-15,29-30,32H,2,16-17H2,1H3,(H,39,45)(H,43,44);3-9,11-12,23-24,26H,2,10,13H2,1H3,(H,33,39)(H,37,38);3-11,22-23,25H,2,12H2,1H3,(H,32,38)(H,36,37)/t29-,30-,32+,35+;23-,24-,26+,29+;22-,23-,25+,28+/m000/s1
InChIKeyAQUSSKDBYYAFGT-DSSKNNEESA-N
MW1774.37 g/mol
LogP18.81
Rot. Bonds13

About (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-[(3-ethoxyphenyl)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'-ethyl-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)-2-oxo-13'-propylspiro[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]-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'-ethyl-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)-2-oxo-13'-propylspiro[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 157201137) has the molecular formula C92H71Cl6F3N12O10 and a molecular weight of 1774.37 g/mol. Its IUPAC name is (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-[(3-ethoxyphenyl)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'-ethyl-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)-2-oxo-13'-propylspiro[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]-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'-ethyl-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)-2-oxo-13'-propylspiro[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 CID157201137
Molecular FormulaC92H71Cl6F3N12O10
Molecular Weight1774.37 g/mol
Exact Mass1770.35
IUPAC Name(3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-[(3-ethoxyphenyl)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'-ethyl-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)-2-oxo-13'-propylspiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylic acid
SMILESCCCN1[C@H]2Cc3c4ccc(C(=O)O)cc4nn3[C@H]2[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12.CCN1[C@H]2Cc3c4ccc(C(=O)O)cc4nn3[C@H]2[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12.CCOc1cccc(CN2[C@H]3Cc4c5ccc(C(=O)O)cc5nn4[C@H]3[C@H](c3cccc(Cl)c3F)[C@]23C(=O)Nc2cc(Cl)ccc23)c1
InChIInChI=1S/C35H27Cl2FN4O4.C29H23Cl2FN4O3.C28H21Cl2FN4O3/c1-2-46-21-6-3-5-18(13-21)17-41-29-16-28-22-11-9-19(33(43)44)14-26(22)40-42(28)32(29)30(23-7-4-8-25(37)31(23)38)35(41)24-12-10-20(36)15-27(24)39-34(35)45;1-2-10-35-23-13-22-16-8-6-14(27(37)38)11-20(16)34-36(22)26(23)24(17-4-3-5-19(31)25(17)32)29(35)18-9-7-15(30)12-21(18)33-28(29)39;1-2-34-22-12-21-15-8-6-13(26(36)37)10-19(15)33-35(21)25(22)23(16-4-3-5-18(30)24(16)31)28(34)17-9-7-14(29)11-20(17)32-27(28)38/h3-15,29-30,32H,2,16-17H2,1H3,(H,39,45)(H,43,44);3-9,11-12,23-24,26H,2,10,13H2,1H3,(H,33,39)(H,37,38);3-11,22-23,25H,2,12H2,1H3,(H,32,38)(H,36,37)/t29-,30-,32+,35+;23-,24-,26+,29+;22-,23-,25+,28+/m000/s1
InChIKeyAQUSSKDBYYAFGT-DSSKNNEESA-N
XLogP18.81
TPSA271.61 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001774.37
LogP ≤ 518.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-[(3-ethoxyphenyl)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'-ethyl-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)-2-oxo-13'-propylspiro[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]-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'-ethyl-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)-2-oxo-13'-propylspiro[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]-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'-ethyl-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)-2-oxo-13'-propylspiro[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 157201137) is (3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-[(3-ethoxyphenyl)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'-ethyl-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)-2-oxo-13'-propylspiro[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]-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'-ethyl-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)-2-oxo-13'-propylspiro[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]-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'-ethyl-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)-2-oxo-13'-propylspiro[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 CCCN1[C@H]2Cc3c4ccc(C(=O)O)cc4nn3[C@H]2[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12.CCN1[C@H]2Cc3c4ccc(C(=O)O)cc4nn3[C@H]2[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12.CCOc1cccc(CN2[C@H]3Cc4c5ccc(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]-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'-ethyl-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)-2-oxo-13'-propylspiro[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 AQUSSKDBYYAFGT-DSSKNNEESA-N. The full InChI is InChI=1S/C35H27Cl2FN4O4.C29H23Cl2FN4O3.C28H21Cl2FN4O3/c1-2-46-21-6-3-5-18(13-21)17-41-29-16-28-22-11-9-19(33(43)44)14-26(22)40-42(28)32(29)30(23-7-4-8-25(37)31(23)38)35(41)24-12-10-20(36)15-27(24)39-34(35)45;1-2-10-35-23-13-22-16-8-6-14(27(37)38)11-20(16)34-36(22)26(23)24(17-4-3-5-19(31)25(17)32)29(35)18-9-7-15(30)12-21(18)33-28(29)39;1-2-34-22-12-21-15-8-6-13(26(36)37)10-19(15)33-35(21)25(22)23(16-4-3-5-18(30)24(16)31)28(34)17-9-7-14(29)11-20(17)32-27(28)38/h3-15,29-30,32H,2,16-17H2,1H3,(H,39,45)(H,43,44);3-9,11-12,23-24,26H,2,10,13H2,1H3,(H,33,39)(H,37,38);3-11,22-23,25H,2,12H2,1H3,(H,32,38)(H,36,37)/t29-,30-,32+,35+;23-,24-,26+,29+;22-,23-,25+,28+/m000/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]-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'-ethyl-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)-2-oxo-13'-propylspiro[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]-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'-ethyl-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)-2-oxo-13'-propylspiro[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 1774.37 g/mol, XLogP of 18.81, 13 rotatable bonds, 6 hydrogen bond donors, and 16 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]-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'-ethyl-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)-2-oxo-13'-propylspiro[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 157201137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).