[4-[5-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine;hydrochloride

C19H21ClN4O3S — CID 120893418

IUPAC[4-[5-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine;hydrochloride
SMILESCC1Cc2cc(-c3nc(-c4ccc(CN)cc4)no3)ccc2N1S(C)(=O)=O.Cl
InChIInChI=1S/C19H20N4O3S.ClH/c1-12-9-16-10-15(7-8-17(16)23(12)27(2,24)25)19-21-18(22-26-19)14-5-3-13(11-20)4-6-14;/h3-8,10,12H,9,11,20H2,1-2H3;1H
InChIKeyXBSVKAZVZRLKDB-UHFFFAOYSA-N
MW420.92 g/mol
LogP2.99
Rot. Bonds4

About [4-[5-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine;hydrochloride

[4-[5-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine;hydrochloride (PubChem CID 120893418) has the molecular formula C19H21ClN4O3S and a molecular weight of 420.92 g/mol. Its IUPAC name is [4-[5-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine;hydrochloride.

Molecular Properties

Compound Name[4-[5-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine;hydrochloride
PubChem CID120893418
Molecular FormulaC19H21ClN4O3S
Molecular Weight420.92 g/mol
Exact Mass420.10
IUPAC Name[4-[5-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine;hydrochloride
SMILESCC1Cc2cc(-c3nc(-c4ccc(CN)cc4)no3)ccc2N1S(C)(=O)=O.Cl
InChIInChI=1S/C19H20N4O3S.ClH/c1-12-9-16-10-15(7-8-17(16)23(12)27(2,24)25)19-21-18(22-26-19)14-5-3-13(11-20)4-6-14;/h3-8,10,12H,9,11,20H2,1-2H3;1H
InChIKeyXBSVKAZVZRLKDB-UHFFFAOYSA-N
XLogP2.99
TPSA102.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-ethyl-2-methyl-1-methylsulfonyl-2,3-dihydroindole
CID 84761078
[4-[5-(4-cyclopentylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine;hydrochloride
CID 120893086
N-[(4-fluorophenyl)methyl]-4-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-amine
CID 24505639
N-methyl-4-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-amine
CID 7436682
3-(3-fluorophenyl)-5-[5-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]thiophen-3-yl]-1,2,4-oxadiazole
CID 95092100
(2R)-1-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 25355714
[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine
CID 28527543
[4-[5-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]phenyl]methanamine;hydrochloride
CID 120892380
[4-[5-(4-morpholin-4-ylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine;hydrochloride
CID 120893278
N-[4-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]propanamide
CID 1458577
N-[2-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)ethyl]cyclopropanamine
CID 82262240
(4-chlorophenyl)methyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 55382144

Frequently Asked Questions

What is the IUPAC name of [4-[5-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine;hydrochloride?
The IUPAC name of [4-[5-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine;hydrochloride (CID 120893418) is [4-[5-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine;hydrochloride.
What is the SMILES notation for [4-[5-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine;hydrochloride?
The canonical SMILES for [4-[5-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine;hydrochloride is CC1Cc2cc(-c3nc(-c4ccc(CN)cc4)no3)ccc2N1S(C)(=O)=O.Cl.
What is the InChIKey of [4-[5-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine;hydrochloride?
The InChIKey is XBSVKAZVZRLKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S.ClH/c1-12-9-16-10-15(7-8-17(16)23(12)27(2,24)25)19-21-18(22-26-19)14-5-3-13(11-20)4-6-14;/h3-8,10,12H,9,11,20H2,1-2H3;1H.
What are the key properties of [4-[5-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine;hydrochloride?
[4-[5-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine;hydrochloride has a molecular weight of 420.92 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine;hydrochloride is sourced from PubChem (CID 120893418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).