2-[[3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-2-(4-fluorophenyl)sulfanylcyclopenten-1-yl]methylidene]-3-ethyl-1-(3-methylbutyl)-3-[(2-methylcyclopenta-2,4-dien-1-yl)methyl]indole

C50H60FN2S+ — CID 67950765

IUPAC2-[[3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-2-(4-fluorophenyl)sulfanylcyclopenten-1-yl]methylidene]-3-ethyl-1-(3-methylbutyl)-3-[(2-methylcyclopenta-2,4-dien-1-yl)methyl]indole
SMILESCCC1(CC2C=CC=C2C)C(=CC2=C(Sc3ccc(F)cc3)C(=CC3=[N+](CCC(C)C)c4ccccc4C3(C)C)CC2)N(CCC(C)C)c2ccccc21
InChIInChI=1S/C50H60FN2S/c1-9-50(33-39-16-14-15-36(39)6)43-18-11-13-20-45(43)53(30-28-35(4)5)47(50)32-38-22-21-37(48(38)54-41-25-23-40(51)24-26-41)31-46-49(7,8)42-17-10-12-19-44(42)52(46)29-27-34(2)3/h10-20,23-26,31-32,34-35,39H,9,21-22,27-30,33H2,1-8H3/q+1
InChIKeyITFDUSNQCGGOJK-UHFFFAOYSA-N
MW740.11 g/mol
LogP13.64
Rot. Bonds13

About 2-[[3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-2-(4-fluorophenyl)sulfanylcyclopenten-1-yl]methylidene]-3-ethyl-1-(3-methylbutyl)-3-[(2-methylcyclopenta-2,4-dien-1-yl)methyl]indole

2-[[3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-2-(4-fluorophenyl)sulfanylcyclopenten-1-yl]methylidene]-3-ethyl-1-(3-methylbutyl)-3-[(2-methylcyclopenta-2,4-dien-1-yl)methyl]indole (PubChem CID 67950765) has the molecular formula C50H60FN2S+ and a molecular weight of 740.11 g/mol. Its IUPAC name is 2-[[3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-2-(4-fluorophenyl)sulfanylcyclopenten-1-yl]methylidene]-3-ethyl-1-(3-methylbutyl)-3-[(2-methylcyclopenta-2,4-dien-1-yl)methyl]indole.

Molecular Properties

Compound Name2-[[3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-2-(4-fluorophenyl)sulfanylcyclopenten-1-yl]methylidene]-3-ethyl-1-(3-methylbutyl)-3-[(2-methylcyclopenta-2,4-dien-1-yl)methyl]indole
PubChem CID67950765
Molecular FormulaC50H60FN2S+
Molecular Weight740.11 g/mol
Exact Mass739.45
IUPAC Name2-[[3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-2-(4-fluorophenyl)sulfanylcyclopenten-1-yl]methylidene]-3-ethyl-1-(3-methylbutyl)-3-[(2-methylcyclopenta-2,4-dien-1-yl)methyl]indole
SMILESCCC1(CC2C=CC=C2C)C(=CC2=C(Sc3ccc(F)cc3)C(=CC3=[N+](CCC(C)C)c4ccccc4C3(C)C)CC2)N(CCC(C)C)c2ccccc21
InChIInChI=1S/C50H60FN2S/c1-9-50(33-39-16-14-15-36(39)6)43-18-11-13-20-45(43)53(30-28-35(4)5)47(50)32-38-22-21-37(48(38)54-41-25-23-40(51)24-26-41)31-46-49(7,8)42-17-10-12-19-44(42)52(46)29-27-34(2)3/h10-20,23-26,31-32,34-35,39H,9,21-22,27-30,33H2,1-8H3/q+1
InChIKeyITFDUSNQCGGOJK-UHFFFAOYSA-N
XLogP13.64
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.11
LogP ≤ 513.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-2-(4-fluorophenyl)sulfanylcyclopenten-1-yl]methylidene]-3-ethyl-1-(3-methylbutyl)-3-[(2-methylcyclopenta-2,4-dien-1-yl)methyl]indole?
The IUPAC name of 2-[[3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-2-(4-fluorophenyl)sulfanylcyclopenten-1-yl]methylidene]-3-ethyl-1-(3-methylbutyl)-3-[(2-methylcyclopenta-2,4-dien-1-yl)methyl]indole (CID 67950765) is 2-[[3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-2-(4-fluorophenyl)sulfanylcyclopenten-1-yl]methylidene]-3-ethyl-1-(3-methylbutyl)-3-[(2-methylcyclopenta-2,4-dien-1-yl)methyl]indole.
What is the SMILES notation for 2-[[3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-2-(4-fluorophenyl)sulfanylcyclopenten-1-yl]methylidene]-3-ethyl-1-(3-methylbutyl)-3-[(2-methylcyclopenta-2,4-dien-1-yl)methyl]indole?
The canonical SMILES for 2-[[3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-2-(4-fluorophenyl)sulfanylcyclopenten-1-yl]methylidene]-3-ethyl-1-(3-methylbutyl)-3-[(2-methylcyclopenta-2,4-dien-1-yl)methyl]indole is CCC1(CC2C=CC=C2C)C(=CC2=C(Sc3ccc(F)cc3)C(=CC3=[N+](CCC(C)C)c4ccccc4C3(C)C)CC2)N(CCC(C)C)c2ccccc21.
What is the InChIKey of 2-[[3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-2-(4-fluorophenyl)sulfanylcyclopenten-1-yl]methylidene]-3-ethyl-1-(3-methylbutyl)-3-[(2-methylcyclopenta-2,4-dien-1-yl)methyl]indole?
The InChIKey is ITFDUSNQCGGOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H60FN2S/c1-9-50(33-39-16-14-15-36(39)6)43-18-11-13-20-45(43)53(30-28-35(4)5)47(50)32-38-22-21-37(48(38)54-41-25-23-40(51)24-26-41)31-46-49(7,8)42-17-10-12-19-44(42)52(46)29-27-34(2)3/h10-20,23-26,31-32,34-35,39H,9,21-22,27-30,33H2,1-8H3/q+1.
What are the key properties of 2-[[3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-2-(4-fluorophenyl)sulfanylcyclopenten-1-yl]methylidene]-3-ethyl-1-(3-methylbutyl)-3-[(2-methylcyclopenta-2,4-dien-1-yl)methyl]indole?
2-[[3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-2-(4-fluorophenyl)sulfanylcyclopenten-1-yl]methylidene]-3-ethyl-1-(3-methylbutyl)-3-[(2-methylcyclopenta-2,4-dien-1-yl)methyl]indole has a molecular weight of 740.11 g/mol, XLogP of 13.64, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-2-(4-fluorophenyl)sulfanylcyclopenten-1-yl]methylidene]-3-ethyl-1-(3-methylbutyl)-3-[(2-methylcyclopenta-2,4-dien-1-yl)methyl]indole is sourced from PubChem (CID 67950765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).