2'-[(E,3E)-3-[5'-methyl-1'-[2-(4-propan-2-yloxyphenyl)ethyl]spiro[cyclohexane-1,3'-indole]-2'-ylidene]prop-1-enyl]-1'-[2-(4-propan-2-yloxyphenyl)ethyl]-5'-(trifluoromethyl)spiro[cyclohexane-1,3'-indol-1-ium]

C53H62F3N2O2+ — CID 58160837

IUPAC2'-[(E,3E)-3-[5'-methyl-1'-[2-(4-propan-2-yloxyphenyl)ethyl]spiro[cyclohexane-1,3'-indole]-2'-ylidene]prop-1-enyl]-1'-[2-(4-propan-2-yloxyphenyl)ethyl]-5'-(trifluoromethyl)spiro[cyclohexane-1,3'-indol-1-ium]
SMILESCc1ccc2c(c1)C1(CCCCC1)/C(=C\C=C\C1=[N+](CCc3ccc(OC(C)C)cc3)c3ccc(C(F)(F)F)cc3C13CCCCC3)N2CCc1ccc(OC(C)C)cc1
InChIInChI=1S/C53H62F3N2O2/c1-37(2)59-43-21-16-40(17-22-43)27-33-57-47-25-15-39(5)35-45(47)51(29-8-6-9-30-51)49(57)13-12-14-50-52(31-10-7-11-32-52)46-36-42(53(54,55)56)20-26-48(46)58(50)34-28-41-18-23-44(24-19-41)60-38(3)4/h12-26,35-38H,6-11,27-34H2,1-5H3/q+1
InChIKeyHFVRVVWMCFQKJB-UHFFFAOYSA-N
MW816.09 g/mol
LogP13.54
Rot. Bonds12

About 2'-[(E,3E)-3-[5'-methyl-1'-[2-(4-propan-2-yloxyphenyl)ethyl]spiro[cyclohexane-1,3'-indole]-2'-ylidene]prop-1-enyl]-1'-[2-(4-propan-2-yloxyphenyl)ethyl]-5'-(trifluoromethyl)spiro[cyclohexane-1,3'-indol-1-ium]

2'-[(E,3E)-3-[5'-methyl-1'-[2-(4-propan-2-yloxyphenyl)ethyl]spiro[cyclohexane-1,3'-indole]-2'-ylidene]prop-1-enyl]-1'-[2-(4-propan-2-yloxyphenyl)ethyl]-5'-(trifluoromethyl)spiro[cyclohexane-1,3'-indol-1-ium] (PubChem CID 58160837) has the molecular formula C53H62F3N2O2+ and a molecular weight of 816.09 g/mol. Its IUPAC name is 2'-[(E,3E)-3-[5'-methyl-1'-[2-(4-propan-2-yloxyphenyl)ethyl]spiro[cyclohexane-1,3'-indole]-2'-ylidene]prop-1-enyl]-1'-[2-(4-propan-2-yloxyphenyl)ethyl]-5'-(trifluoromethyl)spiro[cyclohexane-1,3'-indol-1-ium].

Molecular Properties

Compound Name2'-[(E,3E)-3-[5'-methyl-1'-[2-(4-propan-2-yloxyphenyl)ethyl]spiro[cyclohexane-1,3'-indole]-2'-ylidene]prop-1-enyl]-1'-[2-(4-propan-2-yloxyphenyl)ethyl]-5'-(trifluoromethyl)spiro[cyclohexane-1,3'-indol-1-ium]
PubChem CID58160837
Molecular FormulaC53H62F3N2O2+
Molecular Weight816.09 g/mol
Exact Mass815.48
IUPAC Name2'-[(E,3E)-3-[5'-methyl-1'-[2-(4-propan-2-yloxyphenyl)ethyl]spiro[cyclohexane-1,3'-indole]-2'-ylidene]prop-1-enyl]-1'-[2-(4-propan-2-yloxyphenyl)ethyl]-5'-(trifluoromethyl)spiro[cyclohexane-1,3'-indol-1-ium]
SMILESCc1ccc2c(c1)C1(CCCCC1)/C(=C\C=C\C1=[N+](CCc3ccc(OC(C)C)cc3)c3ccc(C(F)(F)F)cc3C13CCCCC3)N2CCc1ccc(OC(C)C)cc1
InChIInChI=1S/C53H62F3N2O2/c1-37(2)59-43-21-16-40(17-22-43)27-33-57-47-25-15-39(5)35-45(47)51(29-8-6-9-30-51)49(57)13-12-14-50-52(31-10-7-11-32-52)46-36-42(53(54,55)56)20-26-48(46)58(50)34-28-41-18-23-44(24-19-41)60-38(3)4/h12-26,35-38H,6-11,27-34H2,1-5H3/q+1
InChIKeyHFVRVVWMCFQKJB-UHFFFAOYSA-N
XLogP13.54
TPSA24.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.09
LogP ≤ 513.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2'-[(E,3E)-3-[5'-methyl-1'-[2-(4-propan-2-yloxyphenyl)ethyl]spiro[cyclohexane-1,3'-indole]-2'-ylidene]prop-1-enyl]-1'-[2-(4-propan-2-yloxyphenyl)ethyl]-5'-(trifluoromethyl)spiro[cyclohexane-1,3'-indol-1-ium] with MolForge

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Related Compounds

[(2E)-2-[3,3-dimethyl-1-(2-phenoxyethyl)-5-(trifluoromethyl)indol-2-ylidene]ethylidene]-diethylazanium
CID 57553633
CID 57879856
CID 57879856
CID 57879868
CID 57879868
CID 57879876
CID 57879876
3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)-2-[(E,3E)-3-[3,3,5-trimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-2-ylidene]prop-1-enyl]indol-1-ium
CID 58160782
(2E)-3,3-dibenzyl-2-[(E)-3-[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-1-ium-2-yl]prop-2-enylidene]-5-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indole
CID 58160807
3-benzyl-2-[(E,3E)-3-[3-benzyl-3,5-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-2-ylidene]prop-1-enyl]-3-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-1-ium
CID 58160839
(2E)-2-[(E)-3-[3-benzyl-3-[(4-methoxyphenyl)methyl]-1-methylindol-1-ium-2-yl]prop-2-enylidene]-3,3-bis[(2,4-difluorophenyl)methyl]-1-(3-methylbutyl)benzo[f]indole
CID 58825699
5-fluoro-2-[(E)-2-[(3E)-3-[(2E)-2-(5-fluoro-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2-(4-methylphenoxy)cyclohexen-1-yl]ethenyl]-1,3,3-trimethylindol-1-ium
CID 59266329
(2E)-5-fluoro-3,3-dimethyl-2-[(2E)-2-[2-(4-methylphenoxy)-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-pentylindole
CID 59266334
2-[(E)-2-[(3E)-3-[(2E)-2-(5-fluoro-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2-(4-methylphenoxy)cyclohexen-1-yl]ethenyl]-1,3,3,5-tetramethylindol-1-ium
CID 59266335
(2E)-2-[(2E)-2-[3-[(E)-2-(5-fluoro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-(4-methylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethyl-1-pentylindole
CID 59266336

Frequently Asked Questions

What is the IUPAC name of 2'-[(E,3E)-3-[5'-methyl-1'-[2-(4-propan-2-yloxyphenyl)ethyl]spiro[cyclohexane-1,3'-indole]-2'-ylidene]prop-1-enyl]-1'-[2-(4-propan-2-yloxyphenyl)ethyl]-5'-(trifluoromethyl)spiro[cyclohexane-1,3'-indol-1-ium]?
The IUPAC name of 2'-[(E,3E)-3-[5'-methyl-1'-[2-(4-propan-2-yloxyphenyl)ethyl]spiro[cyclohexane-1,3'-indole]-2'-ylidene]prop-1-enyl]-1'-[2-(4-propan-2-yloxyphenyl)ethyl]-5'-(trifluoromethyl)spiro[cyclohexane-1,3'-indol-1-ium] (CID 58160837) is 2'-[(E,3E)-3-[5'-methyl-1'-[2-(4-propan-2-yloxyphenyl)ethyl]spiro[cyclohexane-1,3'-indole]-2'-ylidene]prop-1-enyl]-1'-[2-(4-propan-2-yloxyphenyl)ethyl]-5'-(trifluoromethyl)spiro[cyclohexane-1,3'-indol-1-ium].
What is the SMILES notation for 2'-[(E,3E)-3-[5'-methyl-1'-[2-(4-propan-2-yloxyphenyl)ethyl]spiro[cyclohexane-1,3'-indole]-2'-ylidene]prop-1-enyl]-1'-[2-(4-propan-2-yloxyphenyl)ethyl]-5'-(trifluoromethyl)spiro[cyclohexane-1,3'-indol-1-ium]?
The canonical SMILES for 2'-[(E,3E)-3-[5'-methyl-1'-[2-(4-propan-2-yloxyphenyl)ethyl]spiro[cyclohexane-1,3'-indole]-2'-ylidene]prop-1-enyl]-1'-[2-(4-propan-2-yloxyphenyl)ethyl]-5'-(trifluoromethyl)spiro[cyclohexane-1,3'-indol-1-ium] is Cc1ccc2c(c1)C1(CCCCC1)/C(=C\C=C\C1=[N+](CCc3ccc(OC(C)C)cc3)c3ccc(C(F)(F)F)cc3C13CCCCC3)N2CCc1ccc(OC(C)C)cc1.
What is the InChIKey of 2'-[(E,3E)-3-[5'-methyl-1'-[2-(4-propan-2-yloxyphenyl)ethyl]spiro[cyclohexane-1,3'-indole]-2'-ylidene]prop-1-enyl]-1'-[2-(4-propan-2-yloxyphenyl)ethyl]-5'-(trifluoromethyl)spiro[cyclohexane-1,3'-indol-1-ium]?
The InChIKey is HFVRVVWMCFQKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H62F3N2O2/c1-37(2)59-43-21-16-40(17-22-43)27-33-57-47-25-15-39(5)35-45(47)51(29-8-6-9-30-51)49(57)13-12-14-50-52(31-10-7-11-32-52)46-36-42(53(54,55)56)20-26-48(46)58(50)34-28-41-18-23-44(24-19-41)60-38(3)4/h12-26,35-38H,6-11,27-34H2,1-5H3/q+1.
What are the key properties of 2'-[(E,3E)-3-[5'-methyl-1'-[2-(4-propan-2-yloxyphenyl)ethyl]spiro[cyclohexane-1,3'-indole]-2'-ylidene]prop-1-enyl]-1'-[2-(4-propan-2-yloxyphenyl)ethyl]-5'-(trifluoromethyl)spiro[cyclohexane-1,3'-indol-1-ium]?
2'-[(E,3E)-3-[5'-methyl-1'-[2-(4-propan-2-yloxyphenyl)ethyl]spiro[cyclohexane-1,3'-indole]-2'-ylidene]prop-1-enyl]-1'-[2-(4-propan-2-yloxyphenyl)ethyl]-5'-(trifluoromethyl)spiro[cyclohexane-1,3'-indol-1-ium] has a molecular weight of 816.09 g/mol, XLogP of 13.54, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-[(E,3E)-3-[5'-methyl-1'-[2-(4-propan-2-yloxyphenyl)ethyl]spiro[cyclohexane-1,3'-indole]-2'-ylidene]prop-1-enyl]-1'-[2-(4-propan-2-yloxyphenyl)ethyl]-5'-(trifluoromethyl)spiro[cyclohexane-1,3'-indol-1-ium] is sourced from PubChem (CID 58160837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).