benzyl 2-[1-(4-nitrophenyl)indol-3-yl]sulfanylacetate

C23H18N2O4S — CID 43949432

IUPACbenzyl 2-[1-(4-nitrophenyl)indol-3-yl]sulfanylacetate
SMILESO=C(CSc1cn(-c2ccc([N+](=O)[O-])cc2)c2ccccc12)OCc1ccccc1
InChIInChI=1S/C23H18N2O4S/c26-23(29-15-17-6-2-1-3-7-17)16-30-22-14-24(21-9-5-4-8-20(21)22)18-10-12-19(13-11-18)25(27)28/h1-14H,15-16H2
InChIKeyYHKNJKVVUAUHNT-UHFFFAOYSA-N
MW418.47 g/mol
LogP5.37
Rot. Bonds7

About benzyl 2-[1-(4-nitrophenyl)indol-3-yl]sulfanylacetate

benzyl 2-[1-(4-nitrophenyl)indol-3-yl]sulfanylacetate (PubChem CID 43949432) has the molecular formula C23H18N2O4S and a molecular weight of 418.47 g/mol. Its IUPAC name is benzyl 2-[1-(4-nitrophenyl)indol-3-yl]sulfanylacetate.

Molecular Properties

Compound Namebenzyl 2-[1-(4-nitrophenyl)indol-3-yl]sulfanylacetate
PubChem CID43949432
Molecular FormulaC23H18N2O4S
Molecular Weight418.47 g/mol
Exact Mass418.10
IUPAC Namebenzyl 2-[1-(4-nitrophenyl)indol-3-yl]sulfanylacetate
SMILESO=C(CSc1cn(-c2ccc([N+](=O)[O-])cc2)c2ccccc12)OCc1ccccc1
InChIInChI=1S/C23H18N2O4S/c26-23(29-15-17-6-2-1-3-7-17)16-30-22-14-24(21-9-5-4-8-20(21)22)18-10-12-19(13-11-18)25(27)28/h1-14H,15-16H2
InChIKeyYHKNJKVVUAUHNT-UHFFFAOYSA-N
XLogP5.37
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.47
LogP ≤ 55.37
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

ethyl 2-[1-(4-nitrophenyl)indol-3-yl]sulfanylacetate
CID 43949428
(4-pyrazol-1-ylphenyl)methyl 2-(4-nitrophenyl)sulfanylacetate
CID 27239082
1-benzhydryl-3-[(4-nitrophenyl)methylsulfanyl]indole
CID 43949295
2-[1-[(4-nitrophenyl)methyl]indol-3-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 5070032
1-[[1-(4-nitrophenyl)indol-3-yl]methyl]piperidine-4-carboxylic acid
CID 10271061
1-[(4-nitrophenyl)methyl]-3-[(4-nitrophenyl)methylsulfanyl]indole
CID 23734789
benzyl 2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]-methylamino]acetate
CID 142058223
1-methyl-4-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinolin-2-one
CID 46254020
(4-nitrophenyl) 2-(2-nitrophenyl)sulfanylacetate
CID 4510777
(4-nitrophenyl)methyl 4-methyl-3-oxo-5-phenylmethoxypentanoate
CID 14348493
methyl 4-[[2-(2-nitrophenyl)sulfanylacetyl]oxymethyl]benzoate
CID 7992365
benzyl N-(4-nitroanilino)carbamate
CID 101274161

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[1-(4-nitrophenyl)indol-3-yl]sulfanylacetate?
The IUPAC name of benzyl 2-[1-(4-nitrophenyl)indol-3-yl]sulfanylacetate (CID 43949432) is benzyl 2-[1-(4-nitrophenyl)indol-3-yl]sulfanylacetate.
What is the SMILES notation for benzyl 2-[1-(4-nitrophenyl)indol-3-yl]sulfanylacetate?
The canonical SMILES for benzyl 2-[1-(4-nitrophenyl)indol-3-yl]sulfanylacetate is O=C(CSc1cn(-c2ccc([N+](=O)[O-])cc2)c2ccccc12)OCc1ccccc1.
What is the InChIKey of benzyl 2-[1-(4-nitrophenyl)indol-3-yl]sulfanylacetate?
The InChIKey is YHKNJKVVUAUHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O4S/c26-23(29-15-17-6-2-1-3-7-17)16-30-22-14-24(21-9-5-4-8-20(21)22)18-10-12-19(13-11-18)25(27)28/h1-14H,15-16H2.
What are the key properties of benzyl 2-[1-(4-nitrophenyl)indol-3-yl]sulfanylacetate?
benzyl 2-[1-(4-nitrophenyl)indol-3-yl]sulfanylacetate has a molecular weight of 418.47 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[1-(4-nitrophenyl)indol-3-yl]sulfanylacetate is sourced from PubChem (CID 43949432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).