(14E)-11-(3-methoxyphenyl)-14-[(2-methyl-1H-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

C31H25N3O2S — CID 11840179

IUPAC(14E)-11-(3-methoxyphenyl)-14-[(2-methyl-1H-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
SMILESCOc1cccc(C2C3=C(N=c4s/c(=C/c5c(C)[nH]c6ccccc56)c(=O)n42)c2ccccc2CC3)c1
InChIInChI=1S/C31H25N3O2S/c1-18-25(23-12-5-6-13-26(23)32-18)17-27-30(35)34-29(20-9-7-10-21(16-20)36-2)24-15-14-19-8-3-4-11-22(19)28(24)33-31(34)37-27/h3-13,16-17,29,32H,14-15H2,1-2H3/b27-17+
InChIKeyANLWCRFBNYJWCN-WPWMEQJKSA-N
MW503.63 g/mol
LogP5.12
Rot. Bonds3

About (14E)-11-(3-methoxyphenyl)-14-[(2-methyl-1H-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

(14E)-11-(3-methoxyphenyl)-14-[(2-methyl-1H-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 11840179) has the molecular formula C31H25N3O2S and a molecular weight of 503.63 g/mol. Its IUPAC name is (14E)-11-(3-methoxyphenyl)-14-[(2-methyl-1H-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(14E)-11-(3-methoxyphenyl)-14-[(2-methyl-1H-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 CID11840179
Molecular FormulaC31H25N3O2S
Molecular Weight503.63 g/mol
Exact Mass503.17
IUPAC Name(14E)-11-(3-methoxyphenyl)-14-[(2-methyl-1H-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
SMILESCOc1cccc(C2C3=C(N=c4s/c(=C/c5c(C)[nH]c6ccccc56)c(=O)n42)c2ccccc2CC3)c1
InChIInChI=1S/C31H25N3O2S/c1-18-25(23-12-5-6-13-26(23)32-18)17-27-30(35)34-29(20-9-7-10-21(16-20)36-2)24-15-14-19-8-3-4-11-22(19)28(24)33-31(34)37-27/h3-13,16-17,29,32H,14-15H2,1-2H3/b27-17+
InChIKeyANLWCRFBNYJWCN-WPWMEQJKSA-N
XLogP5.12
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.63
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (14E)-11-(3-methoxyphenyl)-14-[(2-methyl-1H-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

14-(1H-indol-3-ylmethylidene)-11-(3-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 3746149
methyl 4-[(11S,14Z)-14-[(2-methyl-1H-indol-3-yl)methylidene]-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-yl]benzoate
CID 2722389
11-(3-methoxyphenyl)-14-[(2-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 23935444
(11S,14E)-14-[(3,5-dibromo-2-methoxyphenyl)methylidene]-11-(3-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124596732
14-[(3-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 23832509
14-[[4-(dimethylamino)phenyl]methylidene]-11-(3-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 23916752
14-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-11-(3-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 23916749
(11R,14E)-14-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-11-(3-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124585164
(11R,14E)-14-[(5-bromo-2-methoxyphenyl)methylidene]-11-(3-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124585174
(11R,14Z)-11-(4-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 124582889
(11S,14E)-14-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-11-(3-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124531194
14-[(2-hydroxy-3,5-diiodophenyl)methylidene]-11-(3-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 3529186

Frequently Asked Questions

What is the IUPAC name of (14E)-11-(3-methoxyphenyl)-14-[(2-methyl-1H-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 (14E)-11-(3-methoxyphenyl)-14-[(2-methyl-1H-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 11840179) is (14E)-11-(3-methoxyphenyl)-14-[(2-methyl-1H-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 (14E)-11-(3-methoxyphenyl)-14-[(2-methyl-1H-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 (14E)-11-(3-methoxyphenyl)-14-[(2-methyl-1H-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 COc1cccc(C2C3=C(N=c4s/c(=C/c5c(C)[nH]c6ccccc56)c(=O)n42)c2ccccc2CC3)c1.
What is the InChIKey of (14E)-11-(3-methoxyphenyl)-14-[(2-methyl-1H-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 ANLWCRFBNYJWCN-WPWMEQJKSA-N. The full InChI is InChI=1S/C31H25N3O2S/c1-18-25(23-12-5-6-13-26(23)32-18)17-27-30(35)34-29(20-9-7-10-21(16-20)36-2)24-15-14-19-8-3-4-11-22(19)28(24)33-31(34)37-27/h3-13,16-17,29,32H,14-15H2,1-2H3/b27-17+.
What are the key properties of (14E)-11-(3-methoxyphenyl)-14-[(2-methyl-1H-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?
(14E)-11-(3-methoxyphenyl)-14-[(2-methyl-1H-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 503.63 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (14E)-11-(3-methoxyphenyl)-14-[(2-methyl-1H-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 11840179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).