N-(2,3-dimethylphenyl)-2-[1-[(4-nitrophenyl)methyl]indol-3-yl]sulfanylacetamide

C25H23N3O3S — CID 4181448

IUPACN-(2,3-dimethylphenyl)-2-[1-[(4-nitrophenyl)methyl]indol-3-yl]sulfanylacetamide
SMILESCc1cccc(NC(=O)CSc2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)c1C
InChIInChI=1S/C25H23N3O3S/c1-17-6-5-8-22(18(17)2)26-25(29)16-32-24-15-27(23-9-4-3-7-21(23)24)14-19-10-12-20(13-11-19)28(30)31/h3-13,15H,14,16H2,1-2H3,(H,26,29)
InChIKeyGPPGMIIHACWBNC-UHFFFAOYSA-N
MW445.54 g/mol
LogP5.95
Rot. Bonds7

About N-(2,3-dimethylphenyl)-2-[1-[(4-nitrophenyl)methyl]indol-3-yl]sulfanylacetamide

N-(2,3-dimethylphenyl)-2-[1-[(4-nitrophenyl)methyl]indol-3-yl]sulfanylacetamide (PubChem CID 4181448) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[1-[(4-nitrophenyl)methyl]indol-3-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-[1-[(4-nitrophenyl)methyl]indol-3-yl]sulfanylacetamide
PubChem CID4181448
Molecular FormulaC25H23N3O3S
Molecular Weight445.54 g/mol
Exact Mass445.15
IUPAC NameN-(2,3-dimethylphenyl)-2-[1-[(4-nitrophenyl)methyl]indol-3-yl]sulfanylacetamide
SMILESCc1cccc(NC(=O)CSc2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)c1C
InChIInChI=1S/C25H23N3O3S/c1-17-6-5-8-22(18(17)2)26-25(29)16-32-24-15-27(23-9-4-3-7-21(23)24)14-19-10-12-20(13-11-19)28(30)31/h3-13,15H,14,16H2,1-2H3,(H,26,29)
InChIKeyGPPGMIIHACWBNC-UHFFFAOYSA-N
XLogP5.95
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.54
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(4-nitrophenyl)methyl]-3-[(4-nitrophenyl)methylsulfanyl]indole
CID 23734789
N-[2-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4131124
N-(2,5-dimethylphenyl)-2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetamide
CID 5065229
2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]sulfanyl-N-(4-nitrophenyl)acetamide
CID 4094177
2-[1-[(4-nitrophenyl)methyl]indol-3-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 5070032
2-(1-benzylindol-3-yl)sulfanyl-N-phenylacetamide
CID 3439437
1-benzyl-N-(2,3-dimethylphenyl)indole-3-carboxamide
CID 24661406
N-(4-chlorophenyl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]sulfanylacetamide
CID 4192226
2-(1-benzylindol-3-yl)sulfanyl-N-(4-ethylphenyl)acetamide
CID 3621175
2-(1-benzylindol-3-yl)sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 4294472
N-[2-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide
CID 5067210
2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 4126627

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-[1-[(4-nitrophenyl)methyl]indol-3-yl]sulfanylacetamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-[1-[(4-nitrophenyl)methyl]indol-3-yl]sulfanylacetamide (CID 4181448) is N-(2,3-dimethylphenyl)-2-[1-[(4-nitrophenyl)methyl]indol-3-yl]sulfanylacetamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-[1-[(4-nitrophenyl)methyl]indol-3-yl]sulfanylacetamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-[1-[(4-nitrophenyl)methyl]indol-3-yl]sulfanylacetamide is Cc1cccc(NC(=O)CSc2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-[1-[(4-nitrophenyl)methyl]indol-3-yl]sulfanylacetamide?
The InChIKey is GPPGMIIHACWBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3S/c1-17-6-5-8-22(18(17)2)26-25(29)16-32-24-15-27(23-9-4-3-7-21(23)24)14-19-10-12-20(13-11-19)28(30)31/h3-13,15H,14,16H2,1-2H3,(H,26,29).
What are the key properties of N-(2,3-dimethylphenyl)-2-[1-[(4-nitrophenyl)methyl]indol-3-yl]sulfanylacetamide?
N-(2,3-dimethylphenyl)-2-[1-[(4-nitrophenyl)methyl]indol-3-yl]sulfanylacetamide has a molecular weight of 445.54 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-[1-[(4-nitrophenyl)methyl]indol-3-yl]sulfanylacetamide is sourced from PubChem (CID 4181448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).