(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

C38H30ClN3O3S — CID 124597735

IUPAC(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
SMILESCOc1ccc([C@@H]2C3=C(N=c4s/c(=C\c5cn(Cc6ccccc6Cl)c6ccccc56)c(=O)n42)c2ccccc2CC3)cc1OC
InChIInChI=1S/C38H30ClN3O3S/c1-44-32-18-16-24(19-33(32)45-2)36-29-17-15-23-9-3-5-12-28(23)35(29)40-38-42(36)37(43)34(46-38)20-26-22-41(31-14-8-6-11-27(26)31)21-25-10-4-7-13-30(25)39/h3-14,16,18-20,22,36H,15,17,21H2,1-2H3/b34-20-/t36-/m1/s1
InChIKeyZEVFCBSBGWLBKB-BNUCFEHPSA-N
MW644.20 g/mol
LogP6.99
Rot. Bonds6

About (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

(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 (PubChem CID 124597735) has the molecular formula C38H30ClN3O3S and a molecular weight of 644.20 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124597735
Molecular FormulaC38H30ClN3O3S
Molecular Weight644.20 g/mol
Exact Mass643.17
IUPAC Name(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
SMILESCOc1ccc([C@@H]2C3=C(N=c4s/c(=C\c5cn(Cc6ccccc6Cl)c6ccccc56)c(=O)n42)c2ccccc2CC3)cc1OC
InChIInChI=1S/C38H30ClN3O3S/c1-44-32-18-16-24(19-33(32)45-2)36-29-17-15-23-9-3-5-12-28(23)35(29)40-38-42(36)37(43)34(46-38)20-26-22-41(31-14-8-6-11-27(26)31)21-25-10-4-7-13-30(25)39/h3-14,16,18-20,22,36H,15,17,21H2,1-2H3/b34-20-/t36-/m1/s1
InChIKeyZEVFCBSBGWLBKB-BNUCFEHPSA-N
XLogP6.99
TPSA57.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.20
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (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 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
(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
(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
11-(3,4-dimethoxyphenyl)-14-[(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 23944677
(11R,14Z)-14-[(3,5-dichloro-2-hydroxyphenyl)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 124539143
(11R,14E)-14-[(5-bromo-2-methoxyphenyl)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 124539234
(11R,14Z)-11-(3,4-dimethoxyphenyl)-14-[(4-fluorophenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124631269
11-(3,4-dimethoxyphenyl)-14-[(4-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 3669279
(11R,14E)-11-(3,4-dimethoxyphenyl)-14-[[4-(naphthalen-1-ylmethoxy)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 124597684
(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
(11R,14Z)-14-[(4,5-dimethoxy-2-nitrophenyl)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 124539195
(14Z)-11-(3,4-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 6529583

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([C@@H]2C3=C(N=c4s/c(=C\c5cn(Cc6ccccc6Cl)c6ccccc56)c(=O)n42)c2ccccc2CC3)cc1OC.
What is the InChIKey of (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?
The InChIKey is ZEVFCBSBGWLBKB-BNUCFEHPSA-N. The full InChI is InChI=1S/C38H30ClN3O3S/c1-44-32-18-16-24(19-33(32)45-2)36-29-17-15-23-9-3-5-12-28(23)35(29)40-38-42(36)37(43)34(46-38)20-26-22-41(31-14-8-6-11-27(26)31)21-25-10-4-7-13-30(25)39/h3-14,16,18-20,22,36H,15,17,21H2,1-2H3/b34-20-/t36-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 644.20 g/mol, XLogP of 6.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124597735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).