3-[2-[2,4-dimethyl-5-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methoxy-1,2-dimethylindole

C33H29F6NOS — CID 20776478

IUPAC3-[2-[2,4-dimethyl-5-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methoxy-1,2-dimethylindole
SMILESCOc1ccc2c(c1)c(C1=C(c3c(C)sc(/C=C/C=C/c4ccc(C)cc4)c3C)C(F)(F)C(F)(F)C1(F)F)c(C)n2C
InChIInChI=1S/C33H29F6NOS/c1-18-11-13-22(14-12-18)9-7-8-10-26-19(2)27(21(4)42-26)29-30(32(36,37)33(38,39)31(29,34)35)28-20(3)40(5)25-16-15-23(41-6)17-24(25)28/h7-17H,1-6H3/b9-7+,10-8+
InChIKeyXAPUWAHDFMNCCU-FIFLTTCUSA-N
MW601.66 g/mol
LogP10.04
Rot. Bonds6

About 3-[2-[2,4-dimethyl-5-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methoxy-1,2-dimethylindole

3-[2-[2,4-dimethyl-5-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methoxy-1,2-dimethylindole (PubChem CID 20776478) has the molecular formula C33H29F6NOS and a molecular weight of 601.66 g/mol. Its IUPAC name is 3-[2-[2,4-dimethyl-5-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methoxy-1,2-dimethylindole.

Molecular Properties

Compound Name3-[2-[2,4-dimethyl-5-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methoxy-1,2-dimethylindole
PubChem CID20776478
Molecular FormulaC33H29F6NOS
Molecular Weight601.66 g/mol
Exact Mass601.19
IUPAC Name3-[2-[2,4-dimethyl-5-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methoxy-1,2-dimethylindole
SMILESCOc1ccc2c(c1)c(C1=C(c3c(C)sc(/C=C/C=C/c4ccc(C)cc4)c3C)C(F)(F)C(F)(F)C1(F)F)c(C)n2C
InChIInChI=1S/C33H29F6NOS/c1-18-11-13-22(14-12-18)9-7-8-10-26-19(2)27(21(4)42-26)29-30(32(36,37)33(38,39)31(29,34)35)28-20(3)40(5)25-16-15-23(41-6)17-24(25)28/h7-17H,1-6H3/b9-7+,10-8+
InChIKeyXAPUWAHDFMNCCU-FIFLTTCUSA-N
XLogP10.04
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.66
LogP ≤ 510.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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1-Ethyl-2-phenyl-5-methoxy-3-methylindole
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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2,4-dimethyl-5-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methoxy-1,2-dimethylindole?
The IUPAC name of 3-[2-[2,4-dimethyl-5-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methoxy-1,2-dimethylindole (CID 20776478) is 3-[2-[2,4-dimethyl-5-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methoxy-1,2-dimethylindole.
What is the SMILES notation for 3-[2-[2,4-dimethyl-5-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methoxy-1,2-dimethylindole?
The canonical SMILES for 3-[2-[2,4-dimethyl-5-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methoxy-1,2-dimethylindole is COc1ccc2c(c1)c(C1=C(c3c(C)sc(/C=C/C=C/c4ccc(C)cc4)c3C)C(F)(F)C(F)(F)C1(F)F)c(C)n2C.
What is the InChIKey of 3-[2-[2,4-dimethyl-5-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methoxy-1,2-dimethylindole?
The InChIKey is XAPUWAHDFMNCCU-FIFLTTCUSA-N. The full InChI is InChI=1S/C33H29F6NOS/c1-18-11-13-22(14-12-18)9-7-8-10-26-19(2)27(21(4)42-26)29-30(32(36,37)33(38,39)31(29,34)35)28-20(3)40(5)25-16-15-23(41-6)17-24(25)28/h7-17H,1-6H3/b9-7+,10-8+.
What are the key properties of 3-[2-[2,4-dimethyl-5-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methoxy-1,2-dimethylindole?
3-[2-[2,4-dimethyl-5-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methoxy-1,2-dimethylindole has a molecular weight of 601.66 g/mol, XLogP of 10.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2,4-dimethyl-5-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methoxy-1,2-dimethylindole is sourced from PubChem (CID 20776478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).