3-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole

C27H24F6N2O2 — CID 102531509

IUPAC3-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole
SMILESCOc1ccc2c(c1)c(C1=C(c3c(C)n(C)c4ccc(OC)cc34)C(F)(F)C(F)(F)C1(F)F)c(C)n2C
InChIInChI=1S/C27H24F6N2O2/c1-13-21(17-11-15(36-5)7-9-19(17)34(13)3)23-24(26(30,31)27(32,33)25(23,28)29)22-14(2)35(4)20-10-8-16(37-6)12-18(20)22/h7-12H,1-6H3
InChIKeyHTUVSNUSVCZIRM-UHFFFAOYSA-N
MW522.49 g/mol
LogP7.13
Rot. Bonds4

About 3-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole

3-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole (PubChem CID 102531509) has the molecular formula C27H24F6N2O2 and a molecular weight of 522.49 g/mol. Its IUPAC name is 3-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole.

Molecular Properties

Compound Name3-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole
PubChem CID102531509
Molecular FormulaC27H24F6N2O2
Molecular Weight522.49 g/mol
Exact Mass522.17
IUPAC Name3-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole
SMILESCOc1ccc2c(c1)c(C1=C(c3c(C)n(C)c4ccc(OC)cc34)C(F)(F)C(F)(F)C1(F)F)c(C)n2C
InChIInChI=1S/C27H24F6N2O2/c1-13-21(17-11-15(36-5)7-9-19(17)34(13)3)23-24(26(30,31)27(32,33)25(23,28)29)22-14(2)35(4)20-10-8-16(37-6)12-18(20)22/h7-12H,1-6H3
InChIKeyHTUVSNUSVCZIRM-UHFFFAOYSA-N
XLogP7.13
TPSA28.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.49
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Metralindole
CID 68713
5-Methoxy-N,N,2-trimethyl-1H-indole-3-ethanamine
CID 49756
Iik7
CID 4172142
Zindoxifene
CID 65645
ZK 119010
CID 130936
5-methoxy-2-phenyl-N,N-dimethyltryptamine
CID 6918515
Benanserin Hydrochloride
CID 10670
3-Methoxy-9H-carbazole
CID 519621
2-Ethyl-5-methoxy-N,N-dimethyltryptamine
CID 6918513
2-(1-Benzyl-5-methoxy-2-methyl-1h-indol-3-yl)acetamide
CID 244154
Ammtc
CID 5311004
N-Methyl-5-benzyloxyindole
CID 259196

Frequently Asked Questions

What is the IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole?
The IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole (CID 102531509) is 3-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole.
What is the SMILES notation for 3-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole?
The canonical SMILES for 3-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole is COc1ccc2c(c1)c(C1=C(c3c(C)n(C)c4ccc(OC)cc34)C(F)(F)C(F)(F)C1(F)F)c(C)n2C.
What is the InChIKey of 3-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole?
The InChIKey is HTUVSNUSVCZIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F6N2O2/c1-13-21(17-11-15(36-5)7-9-19(17)34(13)3)23-24(26(30,31)27(32,33)25(23,28)29)22-14(2)35(4)20-10-8-16(37-6)12-18(20)22/h7-12H,1-6H3.
What are the key properties of 3-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole?
3-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole has a molecular weight of 522.49 g/mol, XLogP of 7.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole is sourced from PubChem (CID 102531509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).