(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

C30H23N3OS — CID 6076317

IUPAC(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
SMILESCc1ccc(C2C3=C(N=c4s/c(=C/c5c[nH]c6ccccc56)c(=O)n42)c2ccccc2CC3)cc1
InChIInChI=1S/C30H23N3OS/c1-18-10-12-20(13-11-18)28-24-15-14-19-6-2-3-8-23(19)27(24)32-30-33(28)29(34)26(35-30)16-21-17-31-25-9-5-4-7-22(21)25/h2-13,16-17,28,31H,14-15H2,1H3/b26-16+
InChIKeyUHHIPNYCDVXEKQ-WGOQTCKBSA-N
MW473.60 g/mol
LogP5.11
Rot. Bonds2

About (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

(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 (PubChem CID 6076317) has the molecular formula C30H23N3OS and a molecular weight of 473.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6076317
Molecular FormulaC30H23N3OS
Molecular Weight473.60 g/mol
Exact Mass473.16
IUPAC Name(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
SMILESCc1ccc(C2C3=C(N=c4s/c(=C/c5c[nH]c6ccccc56)c(=O)n42)c2ccccc2CC3)cc1
InChIInChI=1S/C30H23N3OS/c1-18-10-12-20(13-11-18)28-24-15-14-19-6-2-3-8-23(19)27(24)32-30-33(28)29(34)26(35-30)16-21-17-31-25-9-5-4-7-22(21)25/h2-13,16-17,28,31H,14-15H2,1H3/b26-16+
InChIKeyUHHIPNYCDVXEKQ-WGOQTCKBSA-N
XLogP5.11
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.60
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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
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
14-[(2-hydroxyphenyl)methylidene]-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 3882266
(11R,14Z)-11-(4-methylphenyl)-14-(thiophen-2-ylmethylidene)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 2717541
14-[(5-methylfuran-2-yl)methylidene]-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 3767414
14-[(2-hydroxy-3-methoxyphenyl)methylidene]-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 3435761
(11S,14E)-14-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-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 124597823
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
14-[(2-hydroxyphenyl)methylidene]-11-(4-propan-2-ylphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 23854049
(11R,14Z)-11-(4-bromophenyl)-14-[(3,5-dibromo-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 124597304
(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
ethyl (2Z,5R)-2-(1H-indol-3-ylmethylidene)-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2257299

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(C2C3=C(N=c4s/c(=C/c5c[nH]c6ccccc56)c(=O)n42)c2ccccc2CC3)cc1.
What is the InChIKey of (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?
The InChIKey is UHHIPNYCDVXEKQ-WGOQTCKBSA-N. The full InChI is InChI=1S/C30H23N3OS/c1-18-10-12-20(13-11-18)28-24-15-14-19-6-2-3-8-23(19)27(24)32-30-33(28)29(34)26(35-30)16-21-17-31-25-9-5-4-7-22(21)25/h2-13,16-17,28,31H,14-15H2,1H3/b26-16+.
What are the key properties of (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?
(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 has a molecular weight of 473.60 g/mol, XLogP of 5.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6076317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).