(2S)-2-amino-1-(3-methyl-2,3-dihydroindol-1-yl)-4-methylsulfanylbutan-1-one;hydrochloride

C14H21ClN2OS — CID 119295634

IUPAC(2S)-2-amino-1-(3-methyl-2,3-dihydroindol-1-yl)-4-methylsulfanylbutan-1-one;hydrochloride
SMILESCSCC[C@H](N)C(=O)N1CC(C)c2ccccc21.Cl
InChIInChI=1S/C14H20N2OS.ClH/c1-10-9-16(13-6-4-3-5-11(10)13)14(17)12(15)7-8-18-2;/h3-6,10,12H,7-9,15H2,1-2H3;1H/t10?,12-;/m0./s1
InChIKeyIPNPVZXEYCZGIM-RLVDVTLISA-N
MW300.86 g/mol
LogP2.64
Rot. Bonds4

About (2S)-2-amino-1-(3-methyl-2,3-dihydroindol-1-yl)-4-methylsulfanylbutan-1-one;hydrochloride

(2S)-2-amino-1-(3-methyl-2,3-dihydroindol-1-yl)-4-methylsulfanylbutan-1-one;hydrochloride (PubChem CID 119295634) has the molecular formula C14H21ClN2OS and a molecular weight of 300.86 g/mol. Its IUPAC name is (2S)-2-amino-1-(3-methyl-2,3-dihydroindol-1-yl)-4-methylsulfanylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-(3-methyl-2,3-dihydroindol-1-yl)-4-methylsulfanylbutan-1-one;hydrochloride
PubChem CID119295634
Molecular FormulaC14H21ClN2OS
Molecular Weight300.86 g/mol
Exact Mass300.11
IUPAC Name(2S)-2-amino-1-(3-methyl-2,3-dihydroindol-1-yl)-4-methylsulfanylbutan-1-one;hydrochloride
SMILESCSCC[C@H](N)C(=O)N1CC(C)c2ccccc21.Cl
InChIInChI=1S/C14H20N2OS.ClH/c1-10-9-16(13-6-4-3-5-11(10)13)14(17)12(15)7-8-18-2;/h3-6,10,12H,7-9,15H2,1-2H3;1H/t10?,12-;/m0./s1
InChIKeyIPNPVZXEYCZGIM-RLVDVTLISA-N
XLogP2.64
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.86
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-amino-1-(3-methyl-2,3-dihydroindol-1-yl)-4-methylsulfanylbutan-1-one;hydrochloride with MolForge

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Related Compounds

(2S)-2-amino-1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-4-methylsulfanylbutan-1-one
CID 63523011
(2R)-2-amino-1-(2-methyl-2,3-dihydroindol-1-yl)-4-methylsulfanylbutan-1-one
CID 104906801
(2S)-2-amino-1-[(2S,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one
CID 124688046
(2S)-2-amino-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride
CID 84588633
1-(3-methyl-2,3-dihydroindol-1-yl)-2-[2-(3-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]ethanone
CID 75403700
2-amino-1-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-4-methylsulfanylbutan-1-one
CID 154747250
(2S)-2-amino-1-[(2R)-2-(2-methylphenyl)morpholin-4-yl]-4-methylsulfanylbutan-1-one
CID 124595664
2-(1-hydroxycyclopentyl)-1-(3-methyl-2,3-dihydroindol-1-yl)ethanone
CID 111536713
(2S)-2-amino-1-(3,4-dihydroxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one
CID 106668824
2-[1-(2-amino-3-methoxypropanoyl)-2,3-dihydroindol-3-yl]acetic acid
CID 81101850
(2S)-2-amino-1-[2-(2-fluorophenyl)morpholin-4-yl]-4-methylsulfanylbutan-1-one
CID 154750663
1-(2-aminopropanoyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564978

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(3-methyl-2,3-dihydroindol-1-yl)-4-methylsulfanylbutan-1-one;hydrochloride?
The IUPAC name of (2S)-2-amino-1-(3-methyl-2,3-dihydroindol-1-yl)-4-methylsulfanylbutan-1-one;hydrochloride (CID 119295634) is (2S)-2-amino-1-(3-methyl-2,3-dihydroindol-1-yl)-4-methylsulfanylbutan-1-one;hydrochloride.
What is the SMILES notation for (2S)-2-amino-1-(3-methyl-2,3-dihydroindol-1-yl)-4-methylsulfanylbutan-1-one;hydrochloride?
The canonical SMILES for (2S)-2-amino-1-(3-methyl-2,3-dihydroindol-1-yl)-4-methylsulfanylbutan-1-one;hydrochloride is CSCC[C@H](N)C(=O)N1CC(C)c2ccccc21.Cl.
What is the InChIKey of (2S)-2-amino-1-(3-methyl-2,3-dihydroindol-1-yl)-4-methylsulfanylbutan-1-one;hydrochloride?
The InChIKey is IPNPVZXEYCZGIM-RLVDVTLISA-N. The full InChI is InChI=1S/C14H20N2OS.ClH/c1-10-9-16(13-6-4-3-5-11(10)13)14(17)12(15)7-8-18-2;/h3-6,10,12H,7-9,15H2,1-2H3;1H/t10?,12-;/m0./s1.
What are the key properties of (2S)-2-amino-1-(3-methyl-2,3-dihydroindol-1-yl)-4-methylsulfanylbutan-1-one;hydrochloride?
(2S)-2-amino-1-(3-methyl-2,3-dihydroindol-1-yl)-4-methylsulfanylbutan-1-one;hydrochloride has a molecular weight of 300.86 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(3-methyl-2,3-dihydroindol-1-yl)-4-methylsulfanylbutan-1-one;hydrochloride is sourced from PubChem (CID 119295634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).