(2S)-2-amino-1-(5-methoxy-2,3-dihydroindol-1-yl)-4-methylsulfanylbutan-1-one

C14H20N2O2S — CID 119310085

IUPAC(2S)-2-amino-1-(5-methoxy-2,3-dihydroindol-1-yl)-4-methylsulfanylbutan-1-one
SMILESCOc1ccc2c(c1)CCN2C(=O)[C@@H](N)CCSC
InChIInChI=1S/C14H20N2O2S/c1-18-11-3-4-13-10(9-11)5-7-16(13)14(17)12(15)6-8-19-2/h3-4,9,12H,5-8,15H2,1-2H3/t12-/m0/s1
InChIKeyYAFPWEKSSMJESM-LBPRGKRZSA-N
MW280.39 g/mol
LogP1.66
Rot. Bonds5

About (2S)-2-amino-1-(5-methoxy-2,3-dihydroindol-1-yl)-4-methylsulfanylbutan-1-one

(2S)-2-amino-1-(5-methoxy-2,3-dihydroindol-1-yl)-4-methylsulfanylbutan-1-one (PubChem CID 119310085) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is (2S)-2-amino-1-(5-methoxy-2,3-dihydroindol-1-yl)-4-methylsulfanylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-(5-methoxy-2,3-dihydroindol-1-yl)-4-methylsulfanylbutan-1-one
PubChem CID119310085
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name(2S)-2-amino-1-(5-methoxy-2,3-dihydroindol-1-yl)-4-methylsulfanylbutan-1-one
SMILESCOc1ccc2c(c1)CCN2C(=O)[C@@H](N)CCSC
InChIInChI=1S/C14H20N2O2S/c1-18-11-3-4-13-10(9-11)5-7-16(13)14(17)12(15)6-8-19-2/h3-4,9,12H,5-8,15H2,1-2H3/t12-/m0/s1
InChIKeyYAFPWEKSSMJESM-LBPRGKRZSA-N
XLogP1.66
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)pentan-1-one
CID 107569298
2-amino-1-(5-methoxy-2,3-dihydroindol-1-yl)propan-1-one
CID 83624052
(2S)-2-amino-1-(5-methoxy-2,3-dihydroindol-1-yl)propan-1-one;hydrochloride
CID 119310076
(2S)-2-amino-1-(5-methoxy-2,3-dihydroindol-1-yl)-3,3-dimethylbutan-1-one;hydrochloride
CID 119760433
4-amino-1-(5-methoxy-2,3-dihydroindol-1-yl)pentan-1-one
CID 120561708
2-amino-1-(5-methoxy-2,3-dihydroindol-1-yl)-2-(4-methylphenyl)ethanone
CID 120668047
2-amino-1-(5-methoxy-2,3-dihydroindol-1-yl)ethanone;hydrochloride
CID 119310079
2-amino-1-(5-methoxy-2,3-dihydroindol-1-yl)-2-(oxan-4-yl)ethanone
CID 120790812
(2S,3S)-2-amino-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-methylpentan-1-one
CID 61258316
2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 23301657
2-amino-1-(5-bromo-2,3-dihydroindol-1-yl)pentan-1-one
CID 119280348
(2R)-2-amino-3-(2-chloro-4-methoxy-6-methylphenyl)-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 54286899

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(5-methoxy-2,3-dihydroindol-1-yl)-4-methylsulfanylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-(5-methoxy-2,3-dihydroindol-1-yl)-4-methylsulfanylbutan-1-one (CID 119310085) is (2S)-2-amino-1-(5-methoxy-2,3-dihydroindol-1-yl)-4-methylsulfanylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-(5-methoxy-2,3-dihydroindol-1-yl)-4-methylsulfanylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-(5-methoxy-2,3-dihydroindol-1-yl)-4-methylsulfanylbutan-1-one is COc1ccc2c(c1)CCN2C(=O)[C@@H](N)CCSC.
What is the InChIKey of (2S)-2-amino-1-(5-methoxy-2,3-dihydroindol-1-yl)-4-methylsulfanylbutan-1-one?
The InChIKey is YAFPWEKSSMJESM-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-18-11-3-4-13-10(9-11)5-7-16(13)14(17)12(15)6-8-19-2/h3-4,9,12H,5-8,15H2,1-2H3/t12-/m0/s1.
What are the key properties of (2S)-2-amino-1-(5-methoxy-2,3-dihydroindol-1-yl)-4-methylsulfanylbutan-1-one?
(2S)-2-amino-1-(5-methoxy-2,3-dihydroindol-1-yl)-4-methylsulfanylbutan-1-one has a molecular weight of 280.39 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(5-methoxy-2,3-dihydroindol-1-yl)-4-methylsulfanylbutan-1-one is sourced from PubChem (CID 119310085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).