8-fluoro-2-(3-methylsulfonyl-2-nitrophenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole

C18H16FN3O4S — CID 133393379

IUPAC8-fluoro-2-(3-methylsulfonyl-2-nitrophenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESCS(=O)(=O)c1cccc(N2CCc3[nH]c4ccc(F)cc4c3C2)c1[N+](=O)[O-]
InChIInChI=1S/C18H16FN3O4S/c1-27(25,26)17-4-2-3-16(18(17)22(23)24)21-8-7-15-13(10-21)12-9-11(19)5-6-14(12)20-15/h2-6,9,20H,7-8,10H2,1H3
InChIKeyULWJNRLMUPZKNL-UHFFFAOYSA-N
MW389.41 g/mol
LogP3.18
Rot. Bonds3

About 8-fluoro-2-(3-methylsulfonyl-2-nitrophenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole

8-fluoro-2-(3-methylsulfonyl-2-nitrophenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole (PubChem CID 133393379) has the molecular formula C18H16FN3O4S and a molecular weight of 389.41 g/mol. Its IUPAC name is 8-fluoro-2-(3-methylsulfonyl-2-nitrophenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole.

Molecular Properties

Compound Name8-fluoro-2-(3-methylsulfonyl-2-nitrophenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole
PubChem CID133393379
Molecular FormulaC18H16FN3O4S
Molecular Weight389.41 g/mol
Exact Mass389.08
IUPAC Name8-fluoro-2-(3-methylsulfonyl-2-nitrophenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESCS(=O)(=O)c1cccc(N2CCc3[nH]c4ccc(F)cc4c3C2)c1[N+](=O)[O-]
InChIInChI=1S/C18H16FN3O4S/c1-27(25,26)17-4-2-3-16(18(17)22(23)24)21-8-7-15-13(10-21)12-9-11(19)5-6-14(12)20-15/h2-6,9,20H,7-8,10H2,1H3
InChIKeyULWJNRLMUPZKNL-UHFFFAOYSA-N
XLogP3.18
TPSA96.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-fluoro-3-[1-(3-methylsulfonyl-2-nitrophenyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-indole
CID 133393578
8-fluoro-2-phenyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 106821098
8-(3-fluorophenyl)sulfonyl-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 45113403
1-(2,2-difluoroethyl)-4-(3-methylsulfonyl-2-nitrophenyl)piperazine
CID 133393836
8-chloro-2-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 133297605
4-[(3,4-difluorophenyl)methylidene]-1-(3-methylsulfonyl-2-nitrophenyl)piperidine
CID 133480091
8-fluoro-2-propylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 47071855
(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 30858144
6-fluoro-2-(3-fluoro-2-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 133422385
6-(3-methylsulfonyl-2-nitrophenyl)-6-azaspiro[3.4]octane
CID 99780504
8-tert-butyl-2-(4-fluorophenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089519
3-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-5-propan-2-yl-1,2,4-oxadiazole
CID 135110530

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-2-(3-methylsulfonyl-2-nitrophenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The IUPAC name of 8-fluoro-2-(3-methylsulfonyl-2-nitrophenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole (CID 133393379) is 8-fluoro-2-(3-methylsulfonyl-2-nitrophenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole.
What is the SMILES notation for 8-fluoro-2-(3-methylsulfonyl-2-nitrophenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The canonical SMILES for 8-fluoro-2-(3-methylsulfonyl-2-nitrophenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole is CS(=O)(=O)c1cccc(N2CCc3[nH]c4ccc(F)cc4c3C2)c1[N+](=O)[O-].
What is the InChIKey of 8-fluoro-2-(3-methylsulfonyl-2-nitrophenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The InChIKey is ULWJNRLMUPZKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O4S/c1-27(25,26)17-4-2-3-16(18(17)22(23)24)21-8-7-15-13(10-21)12-9-11(19)5-6-14(12)20-15/h2-6,9,20H,7-8,10H2,1H3.
What are the key properties of 8-fluoro-2-(3-methylsulfonyl-2-nitrophenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole?
8-fluoro-2-(3-methylsulfonyl-2-nitrophenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole has a molecular weight of 389.41 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-2-(3-methylsulfonyl-2-nitrophenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole is sourced from PubChem (CID 133393379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).