5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonyl-1,2-benzoxazole

C21H18FN3O3S — CID 59259513

IUPAC5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonyl-1,2-benzoxazole
SMILESCN1CC=C(c2cn(S(=O)(=O)c3ccc4oncc4c3)c3ccc(F)cc23)CC1
InChIInChI=1S/C21H18FN3O3S/c1-24-8-6-14(7-9-24)19-13-25(20-4-2-16(22)11-18(19)20)29(26,27)17-3-5-21-15(10-17)12-23-28-21/h2-6,10-13H,7-9H2,1H3
InChIKeyDVEXWBOIDLDINQ-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.88
Rot. Bonds3

About 5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonyl-1,2-benzoxazole

5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonyl-1,2-benzoxazole (PubChem CID 59259513) has the molecular formula C21H18FN3O3S and a molecular weight of 411.46 g/mol. Its IUPAC name is 5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonyl-1,2-benzoxazole.

Molecular Properties

Compound Name5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonyl-1,2-benzoxazole
PubChem CID59259513
Molecular FormulaC21H18FN3O3S
Molecular Weight411.46 g/mol
Exact Mass411.11
IUPAC Name5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonyl-1,2-benzoxazole
SMILESCN1CC=C(c2cn(S(=O)(=O)c3ccc4oncc4c3)c3ccc(F)cc23)CC1
InChIInChI=1S/C21H18FN3O3S/c1-24-8-6-14(7-9-24)19-13-25(20-4-2-16(22)11-18(19)20)29(26,27)17-3-5-21-15(10-17)12-23-28-21/h2-6,10-13H,7-9H2,1H3
InChIKeyDVEXWBOIDLDINQ-UHFFFAOYSA-N
XLogP3.88
TPSA68.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3,4-difluoro-N-(5-(5-fluoro-3-methyl-1-(naphthalen-2-ylmethyl)-1H-indol-7-yl)isoxazol-3-yl)benzenesulfonamide
CID 46879895
6-fluoro-3-[1-[3-(5-fluoro-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole
CID 141745660
6-fluoro-3-[1-[2-[(2S)-1-isoquinolin-4-ylsulfonylpyrrolidin-2-yl]ethyl]piperidin-4-yl]-1,2-benzoxazole
CID 145985050
N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1-methylindole-5-sulfonamide
CID 162657983
N-[(3S)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1-methylindole-5-sulfonamide
CID 162665588
2,4,5-trifluoro-N-(5-(5-fluoro-3-methyl-1-(naphthalen-2-ylmethyl)-1H-indol-7-yl)isoxazol-3-yl)benzenesulfonamide
CID 46879800
N-(5-(1-(3,4-difluorobenzyl)-5-fluoro-3-methyl-1H-indol-7-yl)isoxazol-3-yl)-3,4-difluorobenzenesulfonamide
CID 46879999
N-{(E)-3-[1-(3,5-Dimethylisoxazol-4-ylmethyl)-5-fluoro-3-methyl-1H-indol-7-yl]acryloyl}-3,4-difluorobenzenesulfonamide
CID 44627719
N-(5-(1-(3,4-difluorobenzyl)-5-fluoro-3-methyl-1H-indol-7-yl)isoxazol-3-yl)-2,3,4-trifluorobenzenesulfonamide
CID 46879998
6-fluoro-3-[1-[2-[(2S)-1-quinolin-5-ylsulfonylpyrrolidin-2-yl]ethyl]piperidin-4-yl]-1,2-benzoxazole
CID 145985233
6-fluoro-3-[1-[2-[(2R)-1-quinolin-5-ylsulfonylpyrrolidin-2-yl]ethyl]piperidin-4-yl]-1,2-benzoxazole
CID 145985823
N-[(3R)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1-methylindole-4-sulfonamide
CID 162647173

Frequently Asked Questions

What is the IUPAC name of 5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonyl-1,2-benzoxazole?
The IUPAC name of 5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonyl-1,2-benzoxazole (CID 59259513) is 5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonyl-1,2-benzoxazole.
What is the SMILES notation for 5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonyl-1,2-benzoxazole?
The canonical SMILES for 5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonyl-1,2-benzoxazole is CN1CC=C(c2cn(S(=O)(=O)c3ccc4oncc4c3)c3ccc(F)cc23)CC1.
What is the InChIKey of 5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonyl-1,2-benzoxazole?
The InChIKey is DVEXWBOIDLDINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3S/c1-24-8-6-14(7-9-24)19-13-25(20-4-2-16(22)11-18(19)20)29(26,27)17-3-5-21-15(10-17)12-23-28-21/h2-6,10-13H,7-9H2,1H3.
What are the key properties of 5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonyl-1,2-benzoxazole?
5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonyl-1,2-benzoxazole has a molecular weight of 411.46 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonyl-1,2-benzoxazole is sourced from PubChem (CID 59259513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).