(11R)-14-(1H-indol-3-ylmethylidene)-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

C30H23N3O2S — CID 129442695

IUPAC(11R)-14-(1H-indol-3-ylmethylidene)-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
SMILESCOc1ccc([C@@H]2C3=C(N=c4sc(=Cc5c[nH]c6ccccc56)c(=O)n42)c2ccccc2CC3)cc1
InChIInChI=1S/C30H23N3O2S/c1-35-21-13-10-19(11-14-21)28-24-15-12-18-6-2-3-8-23(18)27(24)32-30-33(28)29(34)26(36-30)16-20-17-31-25-9-5-4-7-22(20)25/h2-11,13-14,16-17,28,31H,12,15H2,1H3/t28-/m1/s1
InChIKeyINOHNWBEFARXAA-MUUNZHRXSA-N
MW489.60 g/mol
LogP4.81
Rot. Bonds3

About (11R)-14-(1H-indol-3-ylmethylidene)-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

(11R)-14-(1H-indol-3-ylmethylidene)-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 (PubChem CID 129442695) has the molecular formula C30H23N3O2S and a molecular weight of 489.60 g/mol. Its IUPAC name is (11R)-14-(1H-indol-3-ylmethylidene)-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.

Molecular Properties

Compound Name(11R)-14-(1H-indol-3-ylmethylidene)-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
PubChem CID129442695
Molecular FormulaC30H23N3O2S
Molecular Weight489.60 g/mol
Exact Mass489.15
IUPAC Name(11R)-14-(1H-indol-3-ylmethylidene)-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
SMILESCOc1ccc([C@@H]2C3=C(N=c4sc(=Cc5c[nH]c6ccccc56)c(=O)n42)c2ccccc2CC3)cc1
InChIInChI=1S/C30H23N3O2S/c1-35-21-13-10-19(11-14-21)28-24-15-12-18-6-2-3-8-23(18)27(24)32-30-33(28)29(34)26(36-30)16-20-17-31-25-9-5-4-7-22(20)25/h2-11,13-14,16-17,28,31H,12,15H2,1H3/t28-/m1/s1
InChIKeyINOHNWBEFARXAA-MUUNZHRXSA-N
XLogP4.81
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (11R)-14-(1H-indol-3-ylmethylidene)-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 with MolForge

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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
(14E)-14-(1H-indol-3-ylmethylidene)-11-(4-methylphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 6076317
(11R,14Z)-11-(4-methoxyphenyl)-14-[(4-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 124631049
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
11-(4-methoxyphenyl)-14-[(3,4,5-trimethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 5093167
(11S,14Z)-14-[(2-bromo-5-methoxyphenyl)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 124584780
11-(4-fluorophenyl)-14-[(4-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 23745502
(11S,14Z)-14-[(2-methoxynaphthalen-1-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 124539084
(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
(11R,14E)-14-[(3-bromo-4,5-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 124538993
(11S,14Z)-11-(4-methoxyphenyl)-14-[(2-phenylmethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124539016
(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

Frequently Asked Questions

What is the IUPAC name of (11R)-14-(1H-indol-3-ylmethylidene)-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?
The IUPAC name of (11R)-14-(1H-indol-3-ylmethylidene)-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 129442695) is (11R)-14-(1H-indol-3-ylmethylidene)-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.
What is the SMILES notation for (11R)-14-(1H-indol-3-ylmethylidene)-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?
The canonical SMILES for (11R)-14-(1H-indol-3-ylmethylidene)-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 is COc1ccc([C@@H]2C3=C(N=c4sc(=Cc5c[nH]c6ccccc56)c(=O)n42)c2ccccc2CC3)cc1.
What is the InChIKey of (11R)-14-(1H-indol-3-ylmethylidene)-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?
The InChIKey is INOHNWBEFARXAA-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H23N3O2S/c1-35-21-13-10-19(11-14-21)28-24-15-12-18-6-2-3-8-23(18)27(24)32-30-33(28)29(34)26(36-30)16-20-17-31-25-9-5-4-7-22(20)25/h2-11,13-14,16-17,28,31H,12,15H2,1H3/t28-/m1/s1.
What are the key properties of (11R)-14-(1H-indol-3-ylmethylidene)-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?
(11R)-14-(1H-indol-3-ylmethylidene)-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 has a molecular weight of 489.60 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-14-(1H-indol-3-ylmethylidene)-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 is sourced from PubChem (CID 129442695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).