(2E)-1,3,3-trimethyl-5-methylsulfonyl-2-[(2E,4E)-5-(1,1,3,6-tetramethylinden-2-yl)penta-2,4-dienylidene]indole

C30H35NO2S — CID 59891684

IUPAC(2E)-1,3,3-trimethyl-5-methylsulfonyl-2-[(2E,4E)-5-(1,1,3,6-tetramethylinden-2-yl)penta-2,4-dienylidene]indole
SMILESCC1=C(/C=C/C=C/C=C2/N(C)c3ccc(S(C)(=O)=O)cc3C2(C)C)C(C)(C)c2cc(C)ccc21
InChIInChI=1S/C30H35NO2S/c1-20-14-16-23-21(2)24(29(3,4)25(23)18-20)12-10-9-11-13-28-30(5,6)26-19-22(34(8,32)33)15-17-27(26)31(28)7/h9-19H,1-8H3/b11-9+,12-10+,28-13+
InChIKeyVKDGUNPVTIGNCS-DHDGYVMASA-N
MW473.68 g/mol
LogP6.89
Rot. Bonds4

About (2E)-1,3,3-trimethyl-5-methylsulfonyl-2-[(2E,4E)-5-(1,1,3,6-tetramethylinden-2-yl)penta-2,4-dienylidene]indole

(2E)-1,3,3-trimethyl-5-methylsulfonyl-2-[(2E,4E)-5-(1,1,3,6-tetramethylinden-2-yl)penta-2,4-dienylidene]indole (PubChem CID 59891684) has the molecular formula C30H35NO2S and a molecular weight of 473.68 g/mol. Its IUPAC name is (2E)-1,3,3-trimethyl-5-methylsulfonyl-2-[(2E,4E)-5-(1,1,3,6-tetramethylinden-2-yl)penta-2,4-dienylidene]indole.

Molecular Properties

Compound Name(2E)-1,3,3-trimethyl-5-methylsulfonyl-2-[(2E,4E)-5-(1,1,3,6-tetramethylinden-2-yl)penta-2,4-dienylidene]indole
PubChem CID59891684
Molecular FormulaC30H35NO2S
Molecular Weight473.68 g/mol
Exact Mass473.24
IUPAC Name(2E)-1,3,3-trimethyl-5-methylsulfonyl-2-[(2E,4E)-5-(1,1,3,6-tetramethylinden-2-yl)penta-2,4-dienylidene]indole
SMILESCC1=C(/C=C/C=C/C=C2/N(C)c3ccc(S(C)(=O)=O)cc3C2(C)C)C(C)(C)c2cc(C)ccc21
InChIInChI=1S/C30H35NO2S/c1-20-14-16-23-21(2)24(29(3,4)25(23)18-20)12-10-9-11-13-28-30(5,6)26-19-22(34(8,32)33)15-17-27(26)31(28)7/h9-19H,1-8H3/b11-9+,12-10+,28-13+
InChIKeyVKDGUNPVTIGNCS-DHDGYVMASA-N
XLogP6.89
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.68
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E)-1,3,3,5-tetramethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-methylsulfonylindol-1-ium-2-yl)penta-2,4-dienylidene]indole
CID 18721208
1,3,3-trimethyl-2-[5-(1,1,3-trimethylinden-2-yl)penta-2,4-dienylidene]indole
CID 59954019
1,3,3-trimethyl-2-[7-(1,1,3-trimethylinden-2-yl)hepta-2,4,6-trienylidene]indole
CID 59902058
methyl 2-[2-[(1E,3E,5E,7E)-7-[1-(2-methoxy-2-oxoethyl)-3,3,5-trimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3,5-trimethylinden-1-yl]acetate
CID 59878162
(2Z)-1,3,3-trimethyl-2-[(2Z,4Z,6Z)-7-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole-5-sulfonic acid
CID 91865880
(2E)-1,3,3,5-tetramethyl-2-[3-(1,3,3,5-tetramethylindol-1-ium-2-yl)prop-2-enylidene]indole
CID 95240419
1,3,3-trimethyl-2-prop-2-enylideneindole-5-sulfonic acid
CID 123627481
(2Z)-1-heptyl-2-[(E)-3-(1-heptyl-3,3-dimethyl-5-methylsulfonylindol-1-ium-2-yl)prop-2-enylidene]-3,3,5-trimethylindole
CID 59042800
bis(4-methylphenyl)-[(2E,5E)-2-[(2E)-2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]-5-[(2Z)-2-(1,3,3-trimethyl-5-sulfoindol-2-ylidene)ethylidene]cyclopentylidene]azanium
CID 59951545
(2E)-5-chloro-2-[(2Z)-2-[5-[(E)-2-(6-chloro-1,1,3-trimethylinden-2-yl)ethenyl]-1,1,4-trimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-1,3,3-trimethylindole
CID 178091496
1-(5-carboxypentyl)-3,3-dimethyl-2-[5-(1,3,3,5-tetramethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate
CID 162044711
methyl sulfate;(2Z)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole
CID 23633209

Frequently Asked Questions

What is the IUPAC name of (2E)-1,3,3-trimethyl-5-methylsulfonyl-2-[(2E,4E)-5-(1,1,3,6-tetramethylinden-2-yl)penta-2,4-dienylidene]indole?
The IUPAC name of (2E)-1,3,3-trimethyl-5-methylsulfonyl-2-[(2E,4E)-5-(1,1,3,6-tetramethylinden-2-yl)penta-2,4-dienylidene]indole (CID 59891684) is (2E)-1,3,3-trimethyl-5-methylsulfonyl-2-[(2E,4E)-5-(1,1,3,6-tetramethylinden-2-yl)penta-2,4-dienylidene]indole.
What is the SMILES notation for (2E)-1,3,3-trimethyl-5-methylsulfonyl-2-[(2E,4E)-5-(1,1,3,6-tetramethylinden-2-yl)penta-2,4-dienylidene]indole?
The canonical SMILES for (2E)-1,3,3-trimethyl-5-methylsulfonyl-2-[(2E,4E)-5-(1,1,3,6-tetramethylinden-2-yl)penta-2,4-dienylidene]indole is CC1=C(/C=C/C=C/C=C2/N(C)c3ccc(S(C)(=O)=O)cc3C2(C)C)C(C)(C)c2cc(C)ccc21.
What is the InChIKey of (2E)-1,3,3-trimethyl-5-methylsulfonyl-2-[(2E,4E)-5-(1,1,3,6-tetramethylinden-2-yl)penta-2,4-dienylidene]indole?
The InChIKey is VKDGUNPVTIGNCS-DHDGYVMASA-N. The full InChI is InChI=1S/C30H35NO2S/c1-20-14-16-23-21(2)24(29(3,4)25(23)18-20)12-10-9-11-13-28-30(5,6)26-19-22(34(8,32)33)15-17-27(26)31(28)7/h9-19H,1-8H3/b11-9+,12-10+,28-13+.
What are the key properties of (2E)-1,3,3-trimethyl-5-methylsulfonyl-2-[(2E,4E)-5-(1,1,3,6-tetramethylinden-2-yl)penta-2,4-dienylidene]indole?
(2E)-1,3,3-trimethyl-5-methylsulfonyl-2-[(2E,4E)-5-(1,1,3,6-tetramethylinden-2-yl)penta-2,4-dienylidene]indole has a molecular weight of 473.68 g/mol, XLogP of 6.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1,3,3-trimethyl-5-methylsulfonyl-2-[(2E,4E)-5-(1,1,3,6-tetramethylinden-2-yl)penta-2,4-dienylidene]indole is sourced from PubChem (CID 59891684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).