4-nitro-1-(2-phenylsulfanylethyl)indole

C16H14N2O2S — CID 116623422

IUPAC4-nitro-1-(2-phenylsulfanylethyl)indole
SMILESO=[N+]([O-])c1cccc2c1ccn2CCSc1ccccc1
InChIInChI=1S/C16H14N2O2S/c19-18(20)16-8-4-7-15-14(16)9-10-17(15)11-12-21-13-5-2-1-3-6-13/h1-10H,11-12H2
InChIKeyWLKVVLPHHIDKPK-UHFFFAOYSA-N
MW298.37 g/mol
LogP4.34
Rot. Bonds5

About 4-nitro-1-(2-phenylsulfanylethyl)indole

4-nitro-1-(2-phenylsulfanylethyl)indole (PubChem CID 116623422) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 4-nitro-1-(2-phenylsulfanylethyl)indole.

Molecular Properties

Compound Name4-nitro-1-(2-phenylsulfanylethyl)indole
PubChem CID116623422
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name4-nitro-1-(2-phenylsulfanylethyl)indole
SMILESO=[N+]([O-])c1cccc2c1ccn2CCSc1ccccc1
InChIInChI=1S/C16H14N2O2S/c19-18(20)16-8-4-7-15-14(16)9-10-17(15)11-12-21-13-5-2-1-3-6-13/h1-10H,11-12H2
InChIKeyWLKVVLPHHIDKPK-UHFFFAOYSA-N
XLogP4.34
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4-nitro-1-(2-phenoxyethyl)indole
CID 115635424
1-(4-methylpentyl)-4-nitroindole
CID 116623453
4-nitro-1-[(E)-3-phenylprop-2-enyl]indole
CID 115635429
N-methyl-1-[1-(2-phenylsulfanylethyl)indol-4-yl]methanamine
CID 79229017
4-nitro-1-(phenylmethoxymethyl)indole
CID 102940734
4-fluoro-1-[2-(2-nitrophenyl)ethyl]indole
CID 82783089
1-[2-(1-methylimidazol-2-yl)ethyl]-4-nitroindole
CID 114531926
N-[3-(4-nitroindol-1-yl)propyl]acetamide
CID 75446448
1-[(2,6-dimethylphenyl)methyl]-4-nitroindole
CID 115651038
2-amino-3-(4-nitroindol-1-yl)propanoic acid
CID 65442436
ethane;1-methyl-4-nitroindole
CID 143310904
1-(2-phenylsulfanylethyl)indole-3-carbaldehyde
CID 79227626

Frequently Asked Questions

What is the IUPAC name of 4-nitro-1-(2-phenylsulfanylethyl)indole?
The IUPAC name of 4-nitro-1-(2-phenylsulfanylethyl)indole (CID 116623422) is 4-nitro-1-(2-phenylsulfanylethyl)indole.
What is the SMILES notation for 4-nitro-1-(2-phenylsulfanylethyl)indole?
The canonical SMILES for 4-nitro-1-(2-phenylsulfanylethyl)indole is O=[N+]([O-])c1cccc2c1ccn2CCSc1ccccc1.
What is the InChIKey of 4-nitro-1-(2-phenylsulfanylethyl)indole?
The InChIKey is WLKVVLPHHIDKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c19-18(20)16-8-4-7-15-14(16)9-10-17(15)11-12-21-13-5-2-1-3-6-13/h1-10H,11-12H2.
What are the key properties of 4-nitro-1-(2-phenylsulfanylethyl)indole?
4-nitro-1-(2-phenylsulfanylethyl)indole has a molecular weight of 298.37 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-(2-phenylsulfanylethyl)indole is sourced from PubChem (CID 116623422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).