3-[(4-nitrophenyl)sulfanylmethyl]-1H-indole

C15H12N2O2S — CID 134095550

IUPAC3-[(4-nitrophenyl)sulfanylmethyl]-1H-indole
SMILESO=[N+]([O-])c1ccc(SCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C15H12N2O2S/c18-17(19)12-5-7-13(8-6-12)20-10-11-9-16-15-4-2-1-3-14(11)15/h1-9,16H,10H2
InChIKeyDFXZLHOFARKJFI-UHFFFAOYSA-N
MW284.34 g/mol
LogP4.37
Rot. Bonds4

About 3-[(4-nitrophenyl)sulfanylmethyl]-1H-indole

3-[(4-nitrophenyl)sulfanylmethyl]-1H-indole (PubChem CID 134095550) has the molecular formula C15H12N2O2S and a molecular weight of 284.34 g/mol. Its IUPAC name is 3-[(4-nitrophenyl)sulfanylmethyl]-1H-indole.

Molecular Properties

Compound Name3-[(4-nitrophenyl)sulfanylmethyl]-1H-indole
PubChem CID134095550
Molecular FormulaC15H12N2O2S
Molecular Weight284.34 g/mol
Exact Mass284.06
IUPAC Name3-[(4-nitrophenyl)sulfanylmethyl]-1H-indole
SMILESO=[N+]([O-])c1ccc(SCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C15H12N2O2S/c18-17(19)12-5-7-13(8-6-12)20-10-11-9-16-15-4-2-1-3-14(11)15/h1-9,16H,10H2
InChIKeyDFXZLHOFARKJFI-UHFFFAOYSA-N
XLogP4.37
TPSA58.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-[[4-[(4-nitrophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1H-indole
CID 4755188
5-[2-(1H-indol-3-yl)ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 13104110
N-benzyl-2-(1H-indol-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 138903568
3-(methylsulfanylmethyl)-6-nitro-1H-indole
CID 23245098
(2R)-3-(1H-indol-3-yl)-2-[[(1S)-1-(4-nitrophenyl)ethyl]amino]propan-1-ol
CID 97322520
3-(1H-indol-3-yl)-2-methyl-N-[1-(4-nitrophenyl)ethyl]propanamide
CID 70159952
1-[2-(1H-indol-3-yl)ethyl]-3-(4-nitrophenyl)urea
CID 4584277
5-(1H-indol-3-ylmethyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 13104106
1H-indol-3-yl-(4-nitrophenyl)methanol
CID 10265008
N-[1-(1H-indol-3-yl)propan-2-yl]-4-nitrobenzamide
CID 2827451
3-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid
CID 90486114
[2-(4-nitrophenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 16645384

Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitrophenyl)sulfanylmethyl]-1H-indole?
The IUPAC name of 3-[(4-nitrophenyl)sulfanylmethyl]-1H-indole (CID 134095550) is 3-[(4-nitrophenyl)sulfanylmethyl]-1H-indole.
What is the SMILES notation for 3-[(4-nitrophenyl)sulfanylmethyl]-1H-indole?
The canonical SMILES for 3-[(4-nitrophenyl)sulfanylmethyl]-1H-indole is O=[N+]([O-])c1ccc(SCc2c[nH]c3ccccc23)cc1.
What is the InChIKey of 3-[(4-nitrophenyl)sulfanylmethyl]-1H-indole?
The InChIKey is DFXZLHOFARKJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2S/c18-17(19)12-5-7-13(8-6-12)20-10-11-9-16-15-4-2-1-3-14(11)15/h1-9,16H,10H2.
What are the key properties of 3-[(4-nitrophenyl)sulfanylmethyl]-1H-indole?
3-[(4-nitrophenyl)sulfanylmethyl]-1H-indole has a molecular weight of 284.34 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-nitrophenyl)sulfanylmethyl]-1H-indole is sourced from PubChem (CID 134095550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).