3-[(3-nitro-2-pyridinyl)sulfanyl]-1H-indole

C13H9N3O2S — CID 12542674

IUPAC3-[(3-nitro-2-pyridinyl)sulfanyl]-1H-indole
SMILESO=[N+]([O-])c1cccnc1Sc1c[nH]c2ccccc12
InChIInChI=1S/C13H9N3O2S/c17-16(18)11-6-3-7-14-13(11)19-12-8-15-10-5-2-1-4-9(10)12/h1-8,15H
InChIKeyTYYXIENQICALCN-UHFFFAOYSA-N
MW271.30 g/mol
LogP3.62
Rot. Bonds3

About 3-[(3-nitro-2-pyridinyl)sulfanyl]-1H-indole

3-[(3-nitro-2-pyridinyl)sulfanyl]-1H-indole (PubChem CID 12542674) has the molecular formula C13H9N3O2S and a molecular weight of 271.30 g/mol. Its IUPAC name is 3-[(3-nitro-2-pyridinyl)sulfanyl]-1H-indole.

Molecular Properties

Compound Name3-[(3-nitro-2-pyridinyl)sulfanyl]-1H-indole
PubChem CID12542674
Molecular FormulaC13H9N3O2S
Molecular Weight271.30 g/mol
Exact Mass271.04
IUPAC Name3-[(3-nitro-2-pyridinyl)sulfanyl]-1H-indole
SMILESO=[N+]([O-])c1cccnc1Sc1c[nH]c2ccccc12
InChIInChI=1S/C13H9N3O2S/c17-16(18)11-6-3-7-14-13(11)19-12-8-15-10-5-2-1-4-9(10)12/h1-8,15H
InChIKeyTYYXIENQICALCN-UHFFFAOYSA-N
XLogP3.62
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 53.62
H-Bond Donors ≤ 51
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

3-nitro-2-[(3-nitro-2-pyridinyl)trisulfanyl]pyridine
CID 18670954
N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-nitropyridin-2-amine
CID 9112683
1-(difluoromethyl)-2-[(3-nitro-2-pyridinyl)sulfanyl]benzimidazole
CID 17484012
[amino-[(3-nitro-2-pyridinyl)sulfanyl]methylidene]azanium chloride
CID 134101557
(S)-1H-indol-3-yl-(2-nitrophenyl)methanol
CID 101411008
5-[(3-nitro-2-pyridinyl)sulfanyl]-3H-1,3,4-thiadiazole-2-thione
CID 2765811
1,5,9-trinitrotriphenylene
CID 86227277
2-[(1-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitropyridine
CID 15141760
2-(4-methoxyphenyl)sulfanyl-3-nitropyridine
CID 10563412
3-nitro-2-[12-(3-nitro-2-pyridinyl)chrysen-6-yl]pyridine
CID 89115193
2-methylsulfanyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazole
CID 17399569
8-[(4-nitro-1H-indol-3-yl)methylsulfanyl]quinoline
CID 595004

Frequently Asked Questions

What is the IUPAC name of 3-[(3-nitro-2-pyridinyl)sulfanyl]-1H-indole?
The IUPAC name of 3-[(3-nitro-2-pyridinyl)sulfanyl]-1H-indole (CID 12542674) is 3-[(3-nitro-2-pyridinyl)sulfanyl]-1H-indole.
What is the SMILES notation for 3-[(3-nitro-2-pyridinyl)sulfanyl]-1H-indole?
The canonical SMILES for 3-[(3-nitro-2-pyridinyl)sulfanyl]-1H-indole is O=[N+]([O-])c1cccnc1Sc1c[nH]c2ccccc12.
What is the InChIKey of 3-[(3-nitro-2-pyridinyl)sulfanyl]-1H-indole?
The InChIKey is TYYXIENQICALCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O2S/c17-16(18)11-6-3-7-14-13(11)19-12-8-15-10-5-2-1-4-9(10)12/h1-8,15H.
What are the key properties of 3-[(3-nitro-2-pyridinyl)sulfanyl]-1H-indole?
3-[(3-nitro-2-pyridinyl)sulfanyl]-1H-indole has a molecular weight of 271.30 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-nitro-2-pyridinyl)sulfanyl]-1H-indole is sourced from PubChem (CID 12542674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).