(11S,14Z)-14-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C36H25Cl2N3OS — CID 98154849

IUPAC(11S,14Z)-14-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
SMILESO=c1/c(=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)sc2n1[C@@H](c1ccccc1)C1=C(N=2)c2ccccc2CC1
InChIInChI=1S/C36H25Cl2N3OS/c37-26-16-14-24(30(38)19-26)20-40-21-25(27-11-6-7-13-31(27)40)18-32-35(42)41-34(23-9-2-1-3-10-23)29-17-15-22-8-4-5-12-28(22)33(29)39-36(41)43-32/h1-14,16,18-19,21,34H,15,17,20H2/b32-18-/t34-/m0/s1
InChIKeyYQZQTLMYNAYTHR-VGEDDRPUSA-N
MW618.59 g/mol
LogP7.63
Rot. Bonds4

About (11S,14Z)-14-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

(11S,14Z)-14-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 98154849) has the molecular formula C36H25Cl2N3OS and a molecular weight of 618.59 g/mol. Its IUPAC name is (11S,14Z)-14-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.

Molecular Properties

Compound Name(11S,14Z)-14-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
PubChem CID98154849
Molecular FormulaC36H25Cl2N3OS
Molecular Weight618.59 g/mol
Exact Mass617.11
IUPAC Name(11S,14Z)-14-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
SMILESO=c1/c(=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)sc2n1[C@@H](c1ccccc1)C1=C(N=2)c2ccccc2CC1
InChIInChI=1S/C36H25Cl2N3OS/c37-26-16-14-24(30(38)19-26)20-40-21-25(27-11-6-7-13-31(27)40)18-32-35(42)41-34(23-9-2-1-3-10-23)29-17-15-22-8-4-5-12-28(22)33(29)39-36(41)43-32/h1-14,16,18-19,21,34H,15,17,20H2/b32-18-/t34-/m0/s1
InChIKeyYQZQTLMYNAYTHR-VGEDDRPUSA-N
XLogP7.63
TPSA39.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.59
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (11S,14Z)-14-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one with MolForge

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Related Compounds

(11S,14Z)-14-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-11-(4-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124539072
(11R,14Z)-14-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-11-(3,4-dimethoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124597735
(14E)-11-(4-bromophenyl)-14-[(1-ethylindol-3-yl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 21214546
(11S,14E)-11-(4-fluorophenyl)-14-[(1-prop-2-enylindol-3-yl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 2722392
methyl (2E,5R)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126036013
(11R,14E)-11-(4-chlorophenyl)-14-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124584135
(11S,14E)-11-(2,5-dimethoxyphenyl)-14-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 98155789
(11R)-14-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 129443390
ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124649590
(2Z,5S)-5-(4-chlorophenyl)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 124649905
(11R,14E)-11-(4-bromophenyl)-14-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124597329
(11S)-11-(2,4-dichlorophenyl)-14-[(2-iodophenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 129441738

Frequently Asked Questions

What is the IUPAC name of (11S,14Z)-14-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
The IUPAC name of (11S,14Z)-14-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 98154849) is (11S,14Z)-14-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.
What is the SMILES notation for (11S,14Z)-14-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
The canonical SMILES for (11S,14Z)-14-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is O=c1/c(=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)sc2n1[C@@H](c1ccccc1)C1=C(N=2)c2ccccc2CC1.
What is the InChIKey of (11S,14Z)-14-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
The InChIKey is YQZQTLMYNAYTHR-VGEDDRPUSA-N. The full InChI is InChI=1S/C36H25Cl2N3OS/c37-26-16-14-24(30(38)19-26)20-40-21-25(27-11-6-7-13-31(27)40)18-32-35(42)41-34(23-9-2-1-3-10-23)29-17-15-22-8-4-5-12-28(22)33(29)39-36(41)43-32/h1-14,16,18-19,21,34H,15,17,20H2/b32-18-/t34-/m0/s1.
What are the key properties of (11S,14Z)-14-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
(11S,14Z)-14-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one has a molecular weight of 618.59 g/mol, XLogP of 7.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,14Z)-14-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is sourced from PubChem (CID 98154849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).