2-amino-1-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-4-methylsulfanylbutan-1-one

C15H21ClN2OS — CID 154747250

IUPAC2-amino-1-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-4-methylsulfanylbutan-1-one
SMILESCSCCC(N)C(=O)N1CC(C)(C)c2c(Cl)cccc21
InChIInChI=1S/C15H21ClN2OS/c1-15(2)9-18(14(19)11(17)7-8-20-3)12-6-4-5-10(16)13(12)15/h4-6,11H,7-9,17H2,1-3H3
InChIKeyPEHZIQUFTHVCLI-UHFFFAOYSA-N
MW312.87 g/mol
LogP3.04
Rot. Bonds4

About 2-amino-1-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-4-methylsulfanylbutan-1-one

2-amino-1-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-4-methylsulfanylbutan-1-one (PubChem CID 154747250) has the molecular formula C15H21ClN2OS and a molecular weight of 312.87 g/mol. Its IUPAC name is 2-amino-1-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-4-methylsulfanylbutan-1-one.

Molecular Properties

Compound Name2-amino-1-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-4-methylsulfanylbutan-1-one
PubChem CID154747250
Molecular FormulaC15H21ClN2OS
Molecular Weight312.87 g/mol
Exact Mass312.11
IUPAC Name2-amino-1-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-4-methylsulfanylbutan-1-one
SMILESCSCCC(N)C(=O)N1CC(C)(C)c2c(Cl)cccc21
InChIInChI=1S/C15H21ClN2OS/c1-15(2)9-18(14(19)11(17)7-8-20-3)12-6-4-5-10(16)13(12)15/h4-6,11H,7-9,17H2,1-3H3
InChIKeyPEHZIQUFTHVCLI-UHFFFAOYSA-N
XLogP3.04
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.87
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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
4-amino-1-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-3-methoxybutan-1-one
CID 120590863
(2S)-2-amino-1-(3-methyl-2,3-dihydroindol-1-yl)-4-methylsulfanylbutan-1-one;hydrochloride
CID 119295634
2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-N-(1-hydroxypropan-2-yl)-2-oxoacetamide
CID 110910413
2-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-N-(4-hydroxy-2-methylbutyl)-2-oxoacetamide
CID 111491029
(2R)-2-amino-1-[4-(3-chlorophenyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one
CID 104906806
(2S)-2-amino-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-4-methylsulfanylbutan-1-one
CID 61253817
(2R)-2-amino-1-(2-methyl-2,3-dihydroindol-1-yl)-4-methylsulfanylbutan-1-one
CID 104906801
(2S)-2-amino-1-[4-(2-chlorophenoxy)piperidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride
CID 91647253
1-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-2-(2-methoxyethylamino)ethanone;hydrochloride
CID 119760143
(2R)-2-amino-N-(2-chlorophenyl)-4-methylsulfanylbutanamide
CID 104906824
4-chloro-N-(4-hydroxycyclohexyl)-3,3-dimethyl-2H-indole-1-carboxamide
CID 154805737

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-4-methylsulfanylbutan-1-one?
The IUPAC name of 2-amino-1-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-4-methylsulfanylbutan-1-one (CID 154747250) is 2-amino-1-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-4-methylsulfanylbutan-1-one.
What is the SMILES notation for 2-amino-1-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-4-methylsulfanylbutan-1-one?
The canonical SMILES for 2-amino-1-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-4-methylsulfanylbutan-1-one is CSCCC(N)C(=O)N1CC(C)(C)c2c(Cl)cccc21.
What is the InChIKey of 2-amino-1-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-4-methylsulfanylbutan-1-one?
The InChIKey is PEHZIQUFTHVCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2OS/c1-15(2)9-18(14(19)11(17)7-8-20-3)12-6-4-5-10(16)13(12)15/h4-6,11H,7-9,17H2,1-3H3.
What are the key properties of 2-amino-1-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-4-methylsulfanylbutan-1-one?
2-amino-1-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-4-methylsulfanylbutan-1-one has a molecular weight of 312.87 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-chloro-3,3-dimethyl-2H-indol-1-yl)-4-methylsulfanylbutan-1-one is sourced from PubChem (CID 154747250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).