8-fluoro-2-[2-methyl-5-(1H-pyrazol-5-yl)furan-3-yl]sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole

C19H17FN4O3S — CID 131894017

IUPAC8-fluoro-2-[2-methyl-5-(1H-pyrazol-5-yl)furan-3-yl]sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESCc1oc(-c2ccn[nH]2)cc1S(=O)(=O)N1CCc2[nH]c3ccc(F)cc3c2C1
InChIInChI=1S/C19H17FN4O3S/c1-11-19(9-18(27-11)17-4-6-21-23-17)28(25,26)24-7-5-16-14(10-24)13-8-12(20)2-3-15(13)22-16/h2-4,6,8-9,22H,5,7,10H2,1H3,(H,21,23)
InChIKeyAZIYNTBPAUKGRC-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.35
Rot. Bonds3

About 8-fluoro-2-[2-methyl-5-(1H-pyrazol-5-yl)furan-3-yl]sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole

8-fluoro-2-[2-methyl-5-(1H-pyrazol-5-yl)furan-3-yl]sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole (PubChem CID 131894017) has the molecular formula C19H17FN4O3S and a molecular weight of 400.44 g/mol. Its IUPAC name is 8-fluoro-2-[2-methyl-5-(1H-pyrazol-5-yl)furan-3-yl]sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole.

Molecular Properties

Compound Name8-fluoro-2-[2-methyl-5-(1H-pyrazol-5-yl)furan-3-yl]sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
PubChem CID131894017
Molecular FormulaC19H17FN4O3S
Molecular Weight400.44 g/mol
Exact Mass400.10
IUPAC Name8-fluoro-2-[2-methyl-5-(1H-pyrazol-5-yl)furan-3-yl]sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESCc1oc(-c2ccn[nH]2)cc1S(=O)(=O)N1CCc2[nH]c3ccc(F)cc3c2C1
InChIInChI=1S/C19H17FN4O3S/c1-11-19(9-18(27-11)17-4-6-21-23-17)28(25,26)24-7-5-16-14(10-24)13-8-12(20)2-3-15(13)22-16/h2-4,6,8-9,22H,5,7,10H2,1H3,(H,21,23)
InChIKeyAZIYNTBPAUKGRC-UHFFFAOYSA-N
XLogP3.35
TPSA94.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 3854141
8-tert-butyl-2-(4-fluorophenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089519
8-fluoro-2-propylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 47071855
8-chloro-2-(2,5-dimethylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089299
1-[2-methyl-5-(1H-pyrazol-5-yl)furan-3-yl]sulfonyl-3-propoxypiperidine
CID 131940046
2-(2,4-dimethylphenyl)sulfonyl-8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089358
8-(3-fluorophenyl)sulfonyl-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 45113403
N-(3,4-difluorophenyl)-2-methyl-5-(1H-pyrazol-5-yl)furan-3-sulfonamide
CID 53163430
6-fluoro-2-propylsulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 113090120
5-[(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)sulfonyl]-1,3-dihydroindol-2-one
CID 113089764
3-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-5-propan-2-yl-1,2,4-oxadiazole
CID 135110530
2-(5-ethylthiophen-2-yl)sulfonyl-8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089213

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-2-[2-methyl-5-(1H-pyrazol-5-yl)furan-3-yl]sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The IUPAC name of 8-fluoro-2-[2-methyl-5-(1H-pyrazol-5-yl)furan-3-yl]sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole (CID 131894017) is 8-fluoro-2-[2-methyl-5-(1H-pyrazol-5-yl)furan-3-yl]sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole.
What is the SMILES notation for 8-fluoro-2-[2-methyl-5-(1H-pyrazol-5-yl)furan-3-yl]sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The canonical SMILES for 8-fluoro-2-[2-methyl-5-(1H-pyrazol-5-yl)furan-3-yl]sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole is Cc1oc(-c2ccn[nH]2)cc1S(=O)(=O)N1CCc2[nH]c3ccc(F)cc3c2C1.
What is the InChIKey of 8-fluoro-2-[2-methyl-5-(1H-pyrazol-5-yl)furan-3-yl]sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The InChIKey is AZIYNTBPAUKGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O3S/c1-11-19(9-18(27-11)17-4-6-21-23-17)28(25,26)24-7-5-16-14(10-24)13-8-12(20)2-3-15(13)22-16/h2-4,6,8-9,22H,5,7,10H2,1H3,(H,21,23).
What are the key properties of 8-fluoro-2-[2-methyl-5-(1H-pyrazol-5-yl)furan-3-yl]sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
8-fluoro-2-[2-methyl-5-(1H-pyrazol-5-yl)furan-3-yl]sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole has a molecular weight of 400.44 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-2-[2-methyl-5-(1H-pyrazol-5-yl)furan-3-yl]sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole is sourced from PubChem (CID 131894017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).