(2S)-2-amino-1-(4,5-dichloro-2,3-dihydroindol-1-yl)butan-1-one

C12H14Cl2N2O — CID 139930439

IUPAC(2S)-2-amino-1-(4,5-dichloro-2,3-dihydroindol-1-yl)butan-1-one
SMILESCC[C@H](N)C(=O)N1CCc2c1ccc(Cl)c2Cl
InChIInChI=1S/C12H14Cl2N2O/c1-2-9(15)12(17)16-6-5-7-10(16)4-3-8(13)11(7)14/h3-4,9H,2,5-6,15H2,1H3/t9-/m0/s1
InChIKeyBTJKUDBJDWSJDP-VIFPVBQESA-N
MW273.16 g/mol
LogP2.62
Rot. Bonds2

About (2S)-2-amino-1-(4,5-dichloro-2,3-dihydroindol-1-yl)butan-1-one

(2S)-2-amino-1-(4,5-dichloro-2,3-dihydroindol-1-yl)butan-1-one (PubChem CID 139930439) has the molecular formula C12H14Cl2N2O and a molecular weight of 273.16 g/mol. Its IUPAC name is (2S)-2-amino-1-(4,5-dichloro-2,3-dihydroindol-1-yl)butan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-(4,5-dichloro-2,3-dihydroindol-1-yl)butan-1-one
PubChem CID139930439
Molecular FormulaC12H14Cl2N2O
Molecular Weight273.16 g/mol
Exact Mass272.05
IUPAC Name(2S)-2-amino-1-(4,5-dichloro-2,3-dihydroindol-1-yl)butan-1-one
SMILESCC[C@H](N)C(=O)N1CCc2c1ccc(Cl)c2Cl
InChIInChI=1S/C12H14Cl2N2O/c1-2-9(15)12(17)16-6-5-7-10(16)4-3-8(13)11(7)14/h3-4,9H,2,5-6,15H2,1H3/t9-/m0/s1
InChIKeyBTJKUDBJDWSJDP-VIFPVBQESA-N
XLogP2.62
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.16
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-1-[(2S)-2-aminobutanoyl]-4,5-dichloro-2,3-dihydroindole-2-carboxylic acid
CID 20716511
2-chloro-1-(4,5-dichloro-2,3-dihydroindol-1-yl)ethanone
CID 167920399
1-(2-aminobutanoyl)-2,3-dihydroindole-6-carboxylic acid
CID 113382387
2-amino-1-(6-fluoro-2,3-dihydroindol-1-yl)butan-1-one
CID 103796148
(2S)-1-[(2S)-2-aminobutanoyl]-4,5-dichloro-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide
CID 20716527
(2S)-2-amino-1-[4-(2-chlorophenyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119827734
3-amino-1-(5,6-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;hydrochloride
CID 119768733
(2S)-2-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one;hydrochloride
CID 119293296
2-amino-1-(5-bromo-2,3-dihydroindol-1-yl)pentan-1-one
CID 119280348
1-(2-aminopentanoyl)-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 61157588
2-amino-1-[4-(2-hydroxyphenyl)piperazin-1-yl]butan-1-one
CID 54868660
2-amino-1-(5-tert-butyl-2,3-dihydroindol-1-yl)pentan-1-one;hydrochloride
CID 119313316

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(4,5-dichloro-2,3-dihydroindol-1-yl)butan-1-one?
The IUPAC name of (2S)-2-amino-1-(4,5-dichloro-2,3-dihydroindol-1-yl)butan-1-one (CID 139930439) is (2S)-2-amino-1-(4,5-dichloro-2,3-dihydroindol-1-yl)butan-1-one.
What is the SMILES notation for (2S)-2-amino-1-(4,5-dichloro-2,3-dihydroindol-1-yl)butan-1-one?
The canonical SMILES for (2S)-2-amino-1-(4,5-dichloro-2,3-dihydroindol-1-yl)butan-1-one is CC[C@H](N)C(=O)N1CCc2c1ccc(Cl)c2Cl.
What is the InChIKey of (2S)-2-amino-1-(4,5-dichloro-2,3-dihydroindol-1-yl)butan-1-one?
The InChIKey is BTJKUDBJDWSJDP-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14Cl2N2O/c1-2-9(15)12(17)16-6-5-7-10(16)4-3-8(13)11(7)14/h3-4,9H,2,5-6,15H2,1H3/t9-/m0/s1.
What are the key properties of (2S)-2-amino-1-(4,5-dichloro-2,3-dihydroindol-1-yl)butan-1-one?
(2S)-2-amino-1-(4,5-dichloro-2,3-dihydroindol-1-yl)butan-1-one has a molecular weight of 273.16 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(4,5-dichloro-2,3-dihydroindol-1-yl)butan-1-one is sourced from PubChem (CID 139930439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).