(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

C38H30FN3O3S — CID 98155789

IUPAC(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
SMILESCOc1ccc(OC)c([C@@H]2C3=C(N=c4s/c(=C/c5cn(Cc6ccccc6F)c6ccccc56)c(=O)n42)c2ccccc2CC3)c1
InChIInChI=1S/C38H30FN3O3S/c1-44-26-16-18-33(45-2)30(20-26)36-29-17-15-23-9-3-5-12-28(23)35(29)40-38-42(36)37(43)34(46-38)19-25-22-41(32-14-8-6-11-27(25)32)21-24-10-4-7-13-31(24)39/h3-14,16,18-20,22,36H,15,17,21H2,1-2H3/b34-19+/t36-/m0/s1
InChIKeyKSRNWVCLTUAPRN-GJYAXXTQSA-N
MW627.74 g/mol
LogP6.48
Rot. Bonds6

About (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

(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 (PubChem CID 98155789) has the molecular formula C38H30FN3O3S and a molecular weight of 627.74 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98155789
Molecular FormulaC38H30FN3O3S
Molecular Weight627.74 g/mol
Exact Mass627.20
IUPAC Name(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
SMILESCOc1ccc(OC)c([C@@H]2C3=C(N=c4s/c(=C/c5cn(Cc6ccccc6F)c6ccccc56)c(=O)n42)c2ccccc2CC3)c1
InChIInChI=1S/C38H30FN3O3S/c1-44-26-16-18-33(45-2)30(20-26)36-29-17-15-23-9-3-5-12-28(23)35(29)40-38-42(36)37(43)34(46-38)19-25-22-41(32-14-8-6-11-27(25)32)21-24-10-4-7-13-31(24)39/h3-14,16,18-20,22,36H,15,17,21H2,1-2H3/b34-19+/t36-/m0/s1
InChIKeyKSRNWVCLTUAPRN-GJYAXXTQSA-N
XLogP6.48
TPSA57.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.74
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (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 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
11-(2,5-dimethoxyphenyl)-14-[(4-methylphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 23944710
(11R,14E)-14-[(5-bromofuran-2-yl)methylidene]-11-(2,5-dimethoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 98155716
(14E)-11-(2,5-dimethoxyphenyl)-14-[(4-hydroxy-3,5-diiodophenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 6116996
ethyl (2Z)-2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21229002
(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
14-[(2,5-dimethoxyphenyl)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 23832496
(11S)-11-(2,5-dimethoxyphenyl)-14-[(Z)-3-phenylprop-2-enylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 129440606
(2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126128319
(14Z)-11-(2-methoxyphenyl)-14-[(3-methoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 44838454
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(OC)c([C@@H]2C3=C(N=c4s/c(=C/c5cn(Cc6ccccc6F)c6ccccc56)c(=O)n42)c2ccccc2CC3)c1.
What is the InChIKey of (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?
The InChIKey is KSRNWVCLTUAPRN-GJYAXXTQSA-N. The full InChI is InChI=1S/C38H30FN3O3S/c1-44-26-16-18-33(45-2)30(20-26)36-29-17-15-23-9-3-5-12-28(23)35(29)40-38-42(36)37(43)34(46-38)19-25-22-41(32-14-8-6-11-27(25)32)21-24-10-4-7-13-31(24)39/h3-14,16,18-20,22,36H,15,17,21H2,1-2H3/b34-19+/t36-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 627.74 g/mol, XLogP of 6.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98155789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).