2-[3-[(4-nitrophenyl)methylsulfanyl]indol-1-yl]-1-pyrrolidin-1-ylethanone

C21H21N3O3S — CID 18563338

IUPAC2-[3-[(4-nitrophenyl)methylsulfanyl]indol-1-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(Cn1cc(SCc2ccc([N+](=O)[O-])cc2)c2ccccc21)N1CCCC1
InChIInChI=1S/C21H21N3O3S/c25-21(22-11-3-4-12-22)14-23-13-20(18-5-1-2-6-19(18)23)28-15-16-7-9-17(10-8-16)24(26)27/h1-2,5-10,13H,3-4,11-12,14-15H2
InChIKeyOONGMNHXMPVOIM-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.46
Rot. Bonds6

About 2-[3-[(4-nitrophenyl)methylsulfanyl]indol-1-yl]-1-pyrrolidin-1-ylethanone

2-[3-[(4-nitrophenyl)methylsulfanyl]indol-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 18563338) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 2-[3-[(4-nitrophenyl)methylsulfanyl]indol-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[3-[(4-nitrophenyl)methylsulfanyl]indol-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID18563338
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name2-[3-[(4-nitrophenyl)methylsulfanyl]indol-1-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(Cn1cc(SCc2ccc([N+](=O)[O-])cc2)c2ccccc21)N1CCCC1
InChIInChI=1S/C21H21N3O3S/c25-21(22-11-3-4-12-22)14-23-13-20(18-5-1-2-6-19(18)23)28-15-16-7-9-17(10-8-16)24(26)27/h1-2,5-10,13H,3-4,11-12,14-15H2
InChIKeyOONGMNHXMPVOIM-UHFFFAOYSA-N
XLogP4.46
TPSA68.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.46
H-Bond Donors ≤ 50
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
1-(azepan-1-yl)-2-[3-(naphthalen-1-ylmethylsulfanyl)indol-1-yl]ethanone
CID 18563345
1-[(2-chlorophenyl)methyl]-3-[(4-nitrophenyl)methylsulfanyl]indole
CID 4150110
2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]sulfanylacetonitrile
CID 18563347
2-[1-[(4-nitrophenyl)methyl]indol-3-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 5070032
N-methyl-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfanylacetamide
CID 20902440
2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfanyl-N-phenylacetamide
CID 6624315
1-benzhydryl-3-[(4-nitrophenyl)methylsulfanyl]indole
CID 43949295
1-(azepan-1-yl)-2-[3-[(3-nitrophenyl)methylsulfonyl]indol-1-yl]ethanone
CID 18563618
N-(2-fluorophenyl)-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfanylacetamide
CID 20902403
2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfanylindol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 20902680
N-(2-methylphenyl)-2-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]sulfanylacetamide
CID 20902452

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-nitrophenyl)methylsulfanyl]indol-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[3-[(4-nitrophenyl)methylsulfanyl]indol-1-yl]-1-pyrrolidin-1-ylethanone (CID 18563338) is 2-[3-[(4-nitrophenyl)methylsulfanyl]indol-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[3-[(4-nitrophenyl)methylsulfanyl]indol-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[3-[(4-nitrophenyl)methylsulfanyl]indol-1-yl]-1-pyrrolidin-1-ylethanone is O=C(Cn1cc(SCc2ccc([N+](=O)[O-])cc2)c2ccccc21)N1CCCC1.
What is the InChIKey of 2-[3-[(4-nitrophenyl)methylsulfanyl]indol-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is OONGMNHXMPVOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c25-21(22-11-3-4-12-22)14-23-13-20(18-5-1-2-6-19(18)23)28-15-16-7-9-17(10-8-16)24(26)27/h1-2,5-10,13H,3-4,11-12,14-15H2.
What are the key properties of 2-[3-[(4-nitrophenyl)methylsulfanyl]indol-1-yl]-1-pyrrolidin-1-ylethanone?
2-[3-[(4-nitrophenyl)methylsulfanyl]indol-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 395.48 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-nitrophenyl)methylsulfanyl]indol-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 18563338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).