(11Z)-11-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4,6-dimethyl-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione

C35H27ClN6O3S — CID 139219999

IUPAC(11Z)-11-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4,6-dimethyl-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione
SMILESCN1C(=O)N(C)C2(c3ccccc3)Nn3c(s/c(=C4\C(=O)N(Cc5ccc(Cl)cc5)c5ccccc54)c3=O)=NC12c1ccccc1
InChIInChI=1S/C35H27ClN6O3S/c1-39-33(45)40(2)35(24-13-7-4-8-14-24)34(39,23-11-5-3-6-12-23)37-32-42(38-35)31(44)29(46-32)28-26-15-9-10-16-27(26)41(30(28)43)21-22-17-19-25(36)20-18-22/h3-20,38H,21H2,1-2H3/b29-28-
InChIKeyQSBAJAGEYDRDKZ-ZIADKAODSA-N
MW647.16 g/mol
LogP4.19
Rot. Bonds4

About (11Z)-11-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4,6-dimethyl-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione

(11Z)-11-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4,6-dimethyl-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione (PubChem CID 139219999) has the molecular formula C35H27ClN6O3S and a molecular weight of 647.16 g/mol. Its IUPAC name is (11Z)-11-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4,6-dimethyl-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione.

Molecular Properties

Compound Name(11Z)-11-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4,6-dimethyl-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione
PubChem CID139219999
Molecular FormulaC35H27ClN6O3S
Molecular Weight647.16 g/mol
Exact Mass646.16
IUPAC Name(11Z)-11-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4,6-dimethyl-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione
SMILESCN1C(=O)N(C)C2(c3ccccc3)Nn3c(s/c(=C4\C(=O)N(Cc5ccc(Cl)cc5)c5ccccc54)c3=O)=NC12c1ccccc1
InChIInChI=1S/C35H27ClN6O3S/c1-39-33(45)40(2)35(24-13-7-4-8-14-24)34(39,23-11-5-3-6-12-23)37-32-42(38-35)31(44)29(46-32)28-26-15-9-10-16-27(26)41(30(28)43)21-22-17-19-25(36)20-18-22/h3-20,38H,21H2,1-2H3/b29-28-
InChIKeyQSBAJAGEYDRDKZ-ZIADKAODSA-N
XLogP4.19
TPSA90.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.16
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (11Z)-11-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4,6-dimethyl-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (11Z)-11-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4,6-dimethyl-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione?
The IUPAC name of (11Z)-11-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4,6-dimethyl-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione (CID 139219999) is (11Z)-11-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4,6-dimethyl-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione.
What is the SMILES notation for (11Z)-11-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4,6-dimethyl-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione?
The canonical SMILES for (11Z)-11-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4,6-dimethyl-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione is CN1C(=O)N(C)C2(c3ccccc3)Nn3c(s/c(=C4\C(=O)N(Cc5ccc(Cl)cc5)c5ccccc54)c3=O)=NC12c1ccccc1.
What is the InChIKey of (11Z)-11-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4,6-dimethyl-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione?
The InChIKey is QSBAJAGEYDRDKZ-ZIADKAODSA-N. The full InChI is InChI=1S/C35H27ClN6O3S/c1-39-33(45)40(2)35(24-13-7-4-8-14-24)34(39,23-11-5-3-6-12-23)37-32-42(38-35)31(44)29(46-32)28-26-15-9-10-16-27(26)41(30(28)43)21-22-17-19-25(36)20-18-22/h3-20,38H,21H2,1-2H3/b29-28-.
What are the key properties of (11Z)-11-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4,6-dimethyl-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione?
(11Z)-11-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4,6-dimethyl-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione has a molecular weight of 647.16 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11Z)-11-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4,6-dimethyl-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione is sourced from PubChem (CID 139219999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).