1-[(4-nitrophenyl)methyl]-3-[(4-nitrophenyl)methylsulfanyl]indole

C22H17N3O4S — CID 23734789

IUPAC1-[(4-nitrophenyl)methyl]-3-[(4-nitrophenyl)methylsulfanyl]indole
SMILESO=[N+]([O-])c1ccc(CSc2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)cc1
InChIInChI=1S/C22H17N3O4S/c26-24(27)18-9-5-16(6-10-18)13-23-14-22(20-3-1-2-4-21(20)23)30-15-17-7-11-19(12-8-17)25(28)29/h1-12,14H,13,15H2
InChIKeyNKXUARBHTOEJHG-UHFFFAOYSA-N
MW419.46 g/mol
LogP5.80
Rot. Bonds7

About 1-[(4-nitrophenyl)methyl]-3-[(4-nitrophenyl)methylsulfanyl]indole

1-[(4-nitrophenyl)methyl]-3-[(4-nitrophenyl)methylsulfanyl]indole (PubChem CID 23734789) has the molecular formula C22H17N3O4S and a molecular weight of 419.46 g/mol. Its IUPAC name is 1-[(4-nitrophenyl)methyl]-3-[(4-nitrophenyl)methylsulfanyl]indole.

Molecular Properties

Compound Name1-[(4-nitrophenyl)methyl]-3-[(4-nitrophenyl)methylsulfanyl]indole
PubChem CID23734789
Molecular FormulaC22H17N3O4S
Molecular Weight419.46 g/mol
Exact Mass419.09
IUPAC Name1-[(4-nitrophenyl)methyl]-3-[(4-nitrophenyl)methylsulfanyl]indole
SMILESO=[N+]([O-])c1ccc(CSc2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)cc1
InChIInChI=1S/C22H17N3O4S/c26-24(27)18-9-5-16(6-10-18)13-23-14-22(20-3-1-2-4-21(20)23)30-15-17-7-11-19(12-8-17)25(28)29/h1-12,14H,13,15H2
InChIKeyNKXUARBHTOEJHG-UHFFFAOYSA-N
XLogP5.80
TPSA91.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.46
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-[(2-chlorophenyl)methyl]-3-[(4-nitrophenyl)methylsulfanyl]indole
CID 4150110
1-benzhydryl-3-[(4-nitrophenyl)methylsulfanyl]indole
CID 43949295
2-[3-[(4-nitrophenyl)methylsulfanyl]indol-1-yl]-1-pyrrolidin-1-ylethanone
CID 18563338
2-[1-[(4-nitrophenyl)methyl]indol-3-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 5070032
1-[(4-nitrophenyl)methyl]indole-3-carbaldehyde
CID 883381
N-(2,3-dimethylphenyl)-2-[1-[(4-nitrophenyl)methyl]indol-3-yl]sulfanylacetamide
CID 4181448
(5Z)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]imidazolidine-2,4-dione
CID 45138065
2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]sulfanyl-N-(4-nitrophenyl)acetamide
CID 4094177
4-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,5-dione
CID 67698541
5-nitro-6-[(E)-2-[1-[(4-nitrophenyl)methyl]indol-3-yl]ethenyl]-1H-pyrimidine-2,4-dione
CID 126331362
5-nitro-3-phenyl-1-[(4-phenylphenyl)methyl]indole
CID 159884874
N-[(1-benzylindol-3-yl)methylideneamino]-2-(4-nitrophenyl)acetamide
CID 1049161

Frequently Asked Questions

What is the IUPAC name of 1-[(4-nitrophenyl)methyl]-3-[(4-nitrophenyl)methylsulfanyl]indole?
The IUPAC name of 1-[(4-nitrophenyl)methyl]-3-[(4-nitrophenyl)methylsulfanyl]indole (CID 23734789) is 1-[(4-nitrophenyl)methyl]-3-[(4-nitrophenyl)methylsulfanyl]indole.
What is the SMILES notation for 1-[(4-nitrophenyl)methyl]-3-[(4-nitrophenyl)methylsulfanyl]indole?
The canonical SMILES for 1-[(4-nitrophenyl)methyl]-3-[(4-nitrophenyl)methylsulfanyl]indole is O=[N+]([O-])c1ccc(CSc2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)cc1.
What is the InChIKey of 1-[(4-nitrophenyl)methyl]-3-[(4-nitrophenyl)methylsulfanyl]indole?
The InChIKey is NKXUARBHTOEJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4S/c26-24(27)18-9-5-16(6-10-18)13-23-14-22(20-3-1-2-4-21(20)23)30-15-17-7-11-19(12-8-17)25(28)29/h1-12,14H,13,15H2.
What are the key properties of 1-[(4-nitrophenyl)methyl]-3-[(4-nitrophenyl)methylsulfanyl]indole?
1-[(4-nitrophenyl)methyl]-3-[(4-nitrophenyl)methylsulfanyl]indole has a molecular weight of 419.46 g/mol, XLogP of 5.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-nitrophenyl)methyl]-3-[(4-nitrophenyl)methylsulfanyl]indole is sourced from PubChem (CID 23734789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).