2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]sulfanyl-N-(4-nitrophenyl)acetamide

C25H23N3O3S — CID 4094177

IUPAC2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]sulfanyl-N-(4-nitrophenyl)acetamide
SMILESCc1ccc(C)c(Cn2cc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)c3ccccc32)c1
InChIInChI=1S/C25H23N3O3S/c1-17-7-8-18(2)19(13-17)14-27-15-24(22-5-3-4-6-23(22)27)32-16-25(29)26-20-9-11-21(12-10-20)28(30)31/h3-13,15H,14,16H2,1-2H3,(H,26,29)
InChIKeyUSAXSKCKNMAMKH-UHFFFAOYSA-N
MW445.54 g/mol
LogP5.95
Rot. Bonds7

About 2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]sulfanyl-N-(4-nitrophenyl)acetamide

2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]sulfanyl-N-(4-nitrophenyl)acetamide (PubChem CID 4094177) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is 2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]sulfanyl-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]sulfanyl-N-(4-nitrophenyl)acetamide
PubChem CID4094177
Molecular FormulaC25H23N3O3S
Molecular Weight445.54 g/mol
Exact Mass445.15
IUPAC Name2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]sulfanyl-N-(4-nitrophenyl)acetamide
SMILESCc1ccc(C)c(Cn2cc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)c3ccccc32)c1
InChIInChI=1S/C25H23N3O3S/c1-17-7-8-18(2)19(13-17)14-27-15-24(22-5-3-4-6-23(22)27)32-16-25(29)26-20-9-11-21(12-10-20)28(30)31/h3-13,15H,14,16H2,1-2H3,(H,26,29)
InChIKeyUSAXSKCKNMAMKH-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

N-(2,4-dimethylphenyl)-2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]sulfanylacetamide
CID 3624347
N-(2,3-dimethylphenyl)-2-[1-[(4-nitrophenyl)methyl]indol-3-yl]sulfanylacetamide
CID 4181448
N-(2,5-dimethylphenyl)-2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetamide
CID 5065229
4-ethoxy-N-[2-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4649359
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-[(2-methylphenyl)methyl]indol-3-yl]sulfanylacetamide
CID 4181292
2-(1-benzylindol-3-yl)sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 4294472
2-(1-benzylindol-3-yl)sulfanyl-N-phenylacetamide
CID 3439437
N-(1,3-benzodioxol-5-yl)-2-[1-[(4-methylphenyl)methyl]indol-3-yl]sulfanylacetamide
CID 4549920
N-(6-methyl-1,3-benzothiazol-2-yl)-2-[1-[(2-methylphenyl)methyl]indol-3-yl]sulfanylacetamide
CID 4609215
N-(4-chlorophenyl)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]sulfanylacetamide
CID 4192226
2-[1-[(2-chlorophenyl)methyl]indol-3-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
CID 4319508
2-fluoro-N-[2-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4228532

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]sulfanyl-N-(4-nitrophenyl)acetamide?
The IUPAC name of 2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]sulfanyl-N-(4-nitrophenyl)acetamide (CID 4094177) is 2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]sulfanyl-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]sulfanyl-N-(4-nitrophenyl)acetamide?
The canonical SMILES for 2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]sulfanyl-N-(4-nitrophenyl)acetamide is Cc1ccc(C)c(Cn2cc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)c3ccccc32)c1.
What is the InChIKey of 2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]sulfanyl-N-(4-nitrophenyl)acetamide?
The InChIKey is USAXSKCKNMAMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3S/c1-17-7-8-18(2)19(13-17)14-27-15-24(22-5-3-4-6-23(22)27)32-16-25(29)26-20-9-11-21(12-10-20)28(30)31/h3-13,15H,14,16H2,1-2H3,(H,26,29).
What are the key properties of 2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]sulfanyl-N-(4-nitrophenyl)acetamide?
2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]sulfanyl-N-(4-nitrophenyl)acetamide 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 2-[1-[(2,5-dimethylphenyl)methyl]indol-3-yl]sulfanyl-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 4094177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).