2-(3,5-ditert-butyl-4-fluorophenyl)sulfonyl-1-(1H-indol-3-yl)-1H-isoquinoline

C31H33FN2O2S — CID 171980556

IUPAC2-(3,5-ditert-butyl-4-fluorophenyl)sulfonyl-1-(1H-indol-3-yl)-1H-isoquinoline
SMILESCC(C)(C)c1cc(S(=O)(=O)N2C=Cc3ccccc3C2c2c[nH]c3ccccc23)cc(C(C)(C)C)c1F
InChIInChI=1S/C31H33FN2O2S/c1-30(2,3)25-17-21(18-26(28(25)32)31(4,5)6)37(35,36)34-16-15-20-11-7-8-12-22(20)29(34)24-19-33-27-14-10-9-13-23(24)27/h7-19,29,33H,1-6H3
InChIKeyFOJRMFXMLKQJDC-UHFFFAOYSA-N
MW516.68 g/mol
LogP7.67
Rot. Bonds3

About 2-(3,5-ditert-butyl-4-fluorophenyl)sulfonyl-1-(1H-indol-3-yl)-1H-isoquinoline

2-(3,5-ditert-butyl-4-fluorophenyl)sulfonyl-1-(1H-indol-3-yl)-1H-isoquinoline (PubChem CID 171980556) has the molecular formula C31H33FN2O2S and a molecular weight of 516.68 g/mol. Its IUPAC name is 2-(3,5-ditert-butyl-4-fluorophenyl)sulfonyl-1-(1H-indol-3-yl)-1H-isoquinoline.

Molecular Properties

Compound Name2-(3,5-ditert-butyl-4-fluorophenyl)sulfonyl-1-(1H-indol-3-yl)-1H-isoquinoline
PubChem CID171980556
Molecular FormulaC31H33FN2O2S
Molecular Weight516.68 g/mol
Exact Mass516.22
IUPAC Name2-(3,5-ditert-butyl-4-fluorophenyl)sulfonyl-1-(1H-indol-3-yl)-1H-isoquinoline
SMILESCC(C)(C)c1cc(S(=O)(=O)N2C=Cc3ccccc3C2c2c[nH]c3ccccc23)cc(C(C)(C)C)c1F
InChIInChI=1S/C31H33FN2O2S/c1-30(2,3)25-17-21(18-26(28(25)32)31(4,5)6)37(35,36)34-16-15-20-11-7-8-12-22(20)29(34)24-19-33-27-14-10-9-13-23(24)27/h7-19,29,33H,1-6H3
InChIKeyFOJRMFXMLKQJDC-UHFFFAOYSA-N
XLogP7.67
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.68
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-(1H-indol-3-yl)-2-[(E)-2-(3-nitrophenyl)ethenyl]sulfonyl-1H-isoquinoline
CID 6979598
3-[2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-1,3-dihydropyrazol-3-yl]-1H-indole
CID 54127089
(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108603465
(1R)-1-(5-methoxy-1H-indol-3-yl)-2-(4-methylphenyl)sulfonyl-3-phenyl-1H-isoquinoline
CID 102455356
(2S,3S)-4-(benzenesulfonyl)-2-tert-butyl-3-(1H-indol-3-yl)-2,3-dihydro-1H-cyclopenta[b]indole
CID 10344574
(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108646121
2-(dimethylsulfamoyl)-1-(7-hydroxy-1H-indol-3-yl)-N-methyl-1H-isoquinoline-6-carboxamide
CID 138977166
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108603855
(2R)-2-(1H-indol-3-yl)-1-methylsulfonyl-2H-quinoline
CID 6962820
1-tert-butyl-2-(1H-indol-3-yl)-3,4-dimethyl-2H-pyrrol-5-one
CID 4266915
(4E)-1-(3-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108603506
(1R)-2-[(3-fluorophenyl)methylsulfonyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline
CID 25258653

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-ditert-butyl-4-fluorophenyl)sulfonyl-1-(1H-indol-3-yl)-1H-isoquinoline?
The IUPAC name of 2-(3,5-ditert-butyl-4-fluorophenyl)sulfonyl-1-(1H-indol-3-yl)-1H-isoquinoline (CID 171980556) is 2-(3,5-ditert-butyl-4-fluorophenyl)sulfonyl-1-(1H-indol-3-yl)-1H-isoquinoline.
What is the SMILES notation for 2-(3,5-ditert-butyl-4-fluorophenyl)sulfonyl-1-(1H-indol-3-yl)-1H-isoquinoline?
The canonical SMILES for 2-(3,5-ditert-butyl-4-fluorophenyl)sulfonyl-1-(1H-indol-3-yl)-1H-isoquinoline is CC(C)(C)c1cc(S(=O)(=O)N2C=Cc3ccccc3C2c2c[nH]c3ccccc23)cc(C(C)(C)C)c1F.
What is the InChIKey of 2-(3,5-ditert-butyl-4-fluorophenyl)sulfonyl-1-(1H-indol-3-yl)-1H-isoquinoline?
The InChIKey is FOJRMFXMLKQJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN2O2S/c1-30(2,3)25-17-21(18-26(28(25)32)31(4,5)6)37(35,36)34-16-15-20-11-7-8-12-22(20)29(34)24-19-33-27-14-10-9-13-23(24)27/h7-19,29,33H,1-6H3.
What are the key properties of 2-(3,5-ditert-butyl-4-fluorophenyl)sulfonyl-1-(1H-indol-3-yl)-1H-isoquinoline?
2-(3,5-ditert-butyl-4-fluorophenyl)sulfonyl-1-(1H-indol-3-yl)-1H-isoquinoline has a molecular weight of 516.68 g/mol, XLogP of 7.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-ditert-butyl-4-fluorophenyl)sulfonyl-1-(1H-indol-3-yl)-1H-isoquinoline is sourced from PubChem (CID 171980556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).