3-[(Z)-(6,7-dimethoxy-1H-isochromen-4-ylidene)methyl]-1-(4-methylphenyl)sulfonylindole

C27H25NO5S — CID 56834609

IUPAC3-[(Z)-(6,7-dimethoxy-1H-isochromen-4-ylidene)methyl]-1-(4-methylphenyl)sulfonylindole
SMILESCOc1cc2c(cc1OC)/C(=C/c1cn(S(=O)(=O)c3ccc(C)cc3)c3ccccc13)COC2
InChIInChI=1S/C27H25NO5S/c1-18-8-10-22(11-9-18)34(29,30)28-15-19(23-6-4-5-7-25(23)28)12-20-16-33-17-21-13-26(31-2)27(32-3)14-24(20)21/h4-15H,16-17H2,1-3H3/b20-12+
InChIKeyAABCUSZBONQHFH-UDWIEESQSA-N
MW475.57 g/mol
LogP5.27
Rot. Bonds5

About 3-[(Z)-(6,7-dimethoxy-1H-isochromen-4-ylidene)methyl]-1-(4-methylphenyl)sulfonylindole

3-[(Z)-(6,7-dimethoxy-1H-isochromen-4-ylidene)methyl]-1-(4-methylphenyl)sulfonylindole (PubChem CID 56834609) has the molecular formula C27H25NO5S and a molecular weight of 475.57 g/mol. Its IUPAC name is 3-[(Z)-(6,7-dimethoxy-1H-isochromen-4-ylidene)methyl]-1-(4-methylphenyl)sulfonylindole.

Molecular Properties

Compound Name3-[(Z)-(6,7-dimethoxy-1H-isochromen-4-ylidene)methyl]-1-(4-methylphenyl)sulfonylindole
PubChem CID56834609
Molecular FormulaC27H25NO5S
Molecular Weight475.57 g/mol
Exact Mass475.15
IUPAC Name3-[(Z)-(6,7-dimethoxy-1H-isochromen-4-ylidene)methyl]-1-(4-methylphenyl)sulfonylindole
SMILESCOc1cc2c(cc1OC)/C(=C/c1cn(S(=O)(=O)c3ccc(C)cc3)c3ccccc13)COC2
InChIInChI=1S/C27H25NO5S/c1-18-8-10-22(11-9-18)34(29,30)28-15-19(23-6-4-5-7-25(23)28)12-20-16-33-17-21-13-26(31-2)27(32-3)14-24(20)21/h4-15H,16-17H2,1-3H3/b20-12+
InChIKeyAABCUSZBONQHFH-UDWIEESQSA-N
XLogP5.27
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.57
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-methoxy-2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
CID 71278633
4-[[6-methoxy-2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylic acid
CID 71278768
1-[6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]indole-3-carbaldehyde
CID 138970855
2-imino-5-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 171127608
3-[(1E,3E)-3-methylpenta-1,3-dienyl]-1-(4-methylphenyl)sulfonylindole
CID 102180391
5-methoxy-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde
CID 14403889
4-methyl-N-[(E,1R)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-1-phenylprop-2-enyl]benzenesulfonamide
CID 138969292
1-(4-methylphenyl)sulfonyl-3-pyridin-2-ylindole
CID 11244980
1-(4-methylphenyl)sulfonyl-3-piperidin-4-ylindole
CID 58017354
3-[bis(4-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonylindole
CID 132561494
(Z)-2-cyano-3-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enamide
CID 2372285
2-cyano-3-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enamide
CID 4249308

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-(6,7-dimethoxy-1H-isochromen-4-ylidene)methyl]-1-(4-methylphenyl)sulfonylindole?
The IUPAC name of 3-[(Z)-(6,7-dimethoxy-1H-isochromen-4-ylidene)methyl]-1-(4-methylphenyl)sulfonylindole (CID 56834609) is 3-[(Z)-(6,7-dimethoxy-1H-isochromen-4-ylidene)methyl]-1-(4-methylphenyl)sulfonylindole.
What is the SMILES notation for 3-[(Z)-(6,7-dimethoxy-1H-isochromen-4-ylidene)methyl]-1-(4-methylphenyl)sulfonylindole?
The canonical SMILES for 3-[(Z)-(6,7-dimethoxy-1H-isochromen-4-ylidene)methyl]-1-(4-methylphenyl)sulfonylindole is COc1cc2c(cc1OC)/C(=C/c1cn(S(=O)(=O)c3ccc(C)cc3)c3ccccc13)COC2.
What is the InChIKey of 3-[(Z)-(6,7-dimethoxy-1H-isochromen-4-ylidene)methyl]-1-(4-methylphenyl)sulfonylindole?
The InChIKey is AABCUSZBONQHFH-UDWIEESQSA-N. The full InChI is InChI=1S/C27H25NO5S/c1-18-8-10-22(11-9-18)34(29,30)28-15-19(23-6-4-5-7-25(23)28)12-20-16-33-17-21-13-26(31-2)27(32-3)14-24(20)21/h4-15H,16-17H2,1-3H3/b20-12+.
What are the key properties of 3-[(Z)-(6,7-dimethoxy-1H-isochromen-4-ylidene)methyl]-1-(4-methylphenyl)sulfonylindole?
3-[(Z)-(6,7-dimethoxy-1H-isochromen-4-ylidene)methyl]-1-(4-methylphenyl)sulfonylindole has a molecular weight of 475.57 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-(6,7-dimethoxy-1H-isochromen-4-ylidene)methyl]-1-(4-methylphenyl)sulfonylindole is sourced from PubChem (CID 56834609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).