8-[(4-nitro-1H-indol-3-yl)methylsulfanyl]quinoline

C18H13N3O2S — CID 595004

IUPAC8-[(4-nitro-1H-indol-3-yl)methylsulfanyl]quinoline
SMILESO=[N+]([O-])c1cccc2[nH]cc(CSc3cccc4cccnc34)c12
InChIInChI=1S/C18H13N3O2S/c22-21(23)15-7-2-6-14-17(15)13(10-20-14)11-24-16-8-1-4-12-5-3-9-19-18(12)16/h1-10,20H,11H2
InChIKeyWCROPRDIPPOQBB-UHFFFAOYSA-N
MW335.39 g/mol
LogP4.92
Rot. Bonds4

About 8-[(4-nitro-1H-indol-3-yl)methylsulfanyl]quinoline

8-[(4-nitro-1H-indol-3-yl)methylsulfanyl]quinoline (PubChem CID 595004) has the molecular formula C18H13N3O2S and a molecular weight of 335.39 g/mol. Its IUPAC name is 8-[(4-nitro-1H-indol-3-yl)methylsulfanyl]quinoline.

Molecular Properties

Compound Name8-[(4-nitro-1H-indol-3-yl)methylsulfanyl]quinoline
PubChem CID595004
Molecular FormulaC18H13N3O2S
Molecular Weight335.39 g/mol
Exact Mass335.07
IUPAC Name8-[(4-nitro-1H-indol-3-yl)methylsulfanyl]quinoline
SMILESO=[N+]([O-])c1cccc2[nH]cc(CSc3cccc4cccnc34)c12
InChIInChI=1S/C18H13N3O2S/c22-21(23)15-7-2-6-14-17(15)13(10-20-14)11-24-16-8-1-4-12-5-3-9-19-18(12)16/h1-10,20H,11H2
InChIKeyWCROPRDIPPOQBB-UHFFFAOYSA-N
XLogP4.92
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 54.92
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-(chloromethyl)-4-nitro-1H-indole
CID 130049366
8-[(3-nitrophenyl)methylsulfanyl]quinoline
CID 2326150
3-(3-methylbut-2-enyl)-4-nitro-1H-indole
CID 5324477
3-[(3-nitro-2-pyridinyl)sulfanyl]-1H-indole
CID 12542674
3-chloro-4-nitro-1H-indole
CID 12049863
N-ethyl-3-[(2-nitrophenyl)sulfanylmethyl]pyridin-2-amine
CID 62467315
(2S)-2-amino-3-(1H-indol-3-yl)propan-1-ol;(2S)-2-amino-3-(4-nitro-1H-indol-3-yl)propan-1-ol
CID 159595836
6,8-dinitroquinoline
CID 11106850
N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]-2-quinolin-8-ylsulfanylacetamide
CID 5435758
N-[2-(1H-indol-3-yl)ethyl]-2-quinolin-8-ylacetamide
CID 51320623
2-[(2-chlorophenyl)methylsulfanyl]-3-nitropyridine
CID 133273785
7-nitroquinolin-8-amine
CID 12663942

Frequently Asked Questions

What is the IUPAC name of 8-[(4-nitro-1H-indol-3-yl)methylsulfanyl]quinoline?
The IUPAC name of 8-[(4-nitro-1H-indol-3-yl)methylsulfanyl]quinoline (CID 595004) is 8-[(4-nitro-1H-indol-3-yl)methylsulfanyl]quinoline.
What is the SMILES notation for 8-[(4-nitro-1H-indol-3-yl)methylsulfanyl]quinoline?
The canonical SMILES for 8-[(4-nitro-1H-indol-3-yl)methylsulfanyl]quinoline is O=[N+]([O-])c1cccc2[nH]cc(CSc3cccc4cccnc34)c12.
What is the InChIKey of 8-[(4-nitro-1H-indol-3-yl)methylsulfanyl]quinoline?
The InChIKey is WCROPRDIPPOQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2S/c22-21(23)15-7-2-6-14-17(15)13(10-20-14)11-24-16-8-1-4-12-5-3-9-19-18(12)16/h1-10,20H,11H2.
What are the key properties of 8-[(4-nitro-1H-indol-3-yl)methylsulfanyl]quinoline?
8-[(4-nitro-1H-indol-3-yl)methylsulfanyl]quinoline has a molecular weight of 335.39 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-nitro-1H-indol-3-yl)methylsulfanyl]quinoline is sourced from PubChem (CID 595004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).