(1S)-1-(1H-indol-3-yl)-2-[(E)-2-(3-nitrophenyl)ethenyl]sulfonyl-1H-isoquinoline

C25H19N3O4S — CID 6979598

IUPAC(1S)-1-(1H-indol-3-yl)-2-[(E)-2-(3-nitrophenyl)ethenyl]sulfonyl-1H-isoquinoline
SMILESO=[N+]([O-])c1cccc(/C=C/S(=O)(=O)N2C=Cc3ccccc3[C@H]2c2c[nH]c3ccccc23)c1
InChIInChI=1S/C25H19N3O4S/c29-28(30)20-8-5-6-18(16-20)13-15-33(31,32)27-14-12-19-7-1-2-9-21(19)25(27)23-17-26-24-11-4-3-10-22(23)24/h1-17,25-26H/b15-13+/t25-/m0/s1
InChIKeyIKJYOKROELHIRU-CDIAOGBUSA-N
MW457.51 g/mol
LogP5.45
Rot. Bonds5

About (1S)-1-(1H-indol-3-yl)-2-[(E)-2-(3-nitrophenyl)ethenyl]sulfonyl-1H-isoquinoline

(1S)-1-(1H-indol-3-yl)-2-[(E)-2-(3-nitrophenyl)ethenyl]sulfonyl-1H-isoquinoline (PubChem CID 6979598) has the molecular formula C25H19N3O4S and a molecular weight of 457.51 g/mol. Its IUPAC name is (1S)-1-(1H-indol-3-yl)-2-[(E)-2-(3-nitrophenyl)ethenyl]sulfonyl-1H-isoquinoline.

Molecular Properties

Compound Name(1S)-1-(1H-indol-3-yl)-2-[(E)-2-(3-nitrophenyl)ethenyl]sulfonyl-1H-isoquinoline
PubChem CID6979598
Molecular FormulaC25H19N3O4S
Molecular Weight457.51 g/mol
Exact Mass457.11
IUPAC Name(1S)-1-(1H-indol-3-yl)-2-[(E)-2-(3-nitrophenyl)ethenyl]sulfonyl-1H-isoquinoline
SMILESO=[N+]([O-])c1cccc(/C=C/S(=O)(=O)N2C=Cc3ccccc3[C@H]2c2c[nH]c3ccccc23)c1
InChIInChI=1S/C25H19N3O4S/c29-28(30)20-8-5-6-18(16-20)13-15-33(31,32)27-14-12-19-7-1-2-9-21(19)25(27)23-17-26-24-11-4-3-10-22(23)24/h1-17,25-26H/b15-13+/t25-/m0/s1
InChIKeyIKJYOKROELHIRU-CDIAOGBUSA-N
XLogP5.45
TPSA96.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.51
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-ditert-butyl-4-fluorophenyl)sulfonyl-1-(1H-indol-3-yl)-1H-isoquinoline
CID 171980556
2-(1H-indol-3-yl)-3-(3-nitrophenyl)prop-2-enoic acid
CID 4279269
1-(1H-indol-3-yl)-2-[(3-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 162399611
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
N,N-dimethyl-4-[2-(3-nitrophenyl)sulfonyl-1H-isoquinolin-1-yl]aniline
CID 4977445
(E)-1-(6-chloro-1H-indol-3-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 60583182
(4E)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione
CID 108646680
6-fluoro-3-[(E)-2-(3-nitrophenyl)ethenyl]-1H-indole
CID 53391939
2-[(E)-2-(3-nitrophenyl)ethenyl]-1H-quinolin-4-one
CID 155542140
1-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-3-nitrobenzene
CID 23386675
(4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108681293
(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(1H-indol-3-yl)-1-phenylpyrrolidine-2,3-dione
CID 108646244

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(1H-indol-3-yl)-2-[(E)-2-(3-nitrophenyl)ethenyl]sulfonyl-1H-isoquinoline?
The IUPAC name of (1S)-1-(1H-indol-3-yl)-2-[(E)-2-(3-nitrophenyl)ethenyl]sulfonyl-1H-isoquinoline (CID 6979598) is (1S)-1-(1H-indol-3-yl)-2-[(E)-2-(3-nitrophenyl)ethenyl]sulfonyl-1H-isoquinoline.
What is the SMILES notation for (1S)-1-(1H-indol-3-yl)-2-[(E)-2-(3-nitrophenyl)ethenyl]sulfonyl-1H-isoquinoline?
The canonical SMILES for (1S)-1-(1H-indol-3-yl)-2-[(E)-2-(3-nitrophenyl)ethenyl]sulfonyl-1H-isoquinoline is O=[N+]([O-])c1cccc(/C=C/S(=O)(=O)N2C=Cc3ccccc3[C@H]2c2c[nH]c3ccccc23)c1.
What is the InChIKey of (1S)-1-(1H-indol-3-yl)-2-[(E)-2-(3-nitrophenyl)ethenyl]sulfonyl-1H-isoquinoline?
The InChIKey is IKJYOKROELHIRU-CDIAOGBUSA-N. The full InChI is InChI=1S/C25H19N3O4S/c29-28(30)20-8-5-6-18(16-20)13-15-33(31,32)27-14-12-19-7-1-2-9-21(19)25(27)23-17-26-24-11-4-3-10-22(23)24/h1-17,25-26H/b15-13+/t25-/m0/s1.
What are the key properties of (1S)-1-(1H-indol-3-yl)-2-[(E)-2-(3-nitrophenyl)ethenyl]sulfonyl-1H-isoquinoline?
(1S)-1-(1H-indol-3-yl)-2-[(E)-2-(3-nitrophenyl)ethenyl]sulfonyl-1H-isoquinoline has a molecular weight of 457.51 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(1H-indol-3-yl)-2-[(E)-2-(3-nitrophenyl)ethenyl]sulfonyl-1H-isoquinoline is sourced from PubChem (CID 6979598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).