(2S)-2-(4-aminophenyl)sulfanyl-1-(2,3-dihydroindol-1-yl)propan-1-one

C17H18N2OS — CID 51524524

IUPAC(2S)-2-(4-aminophenyl)sulfanyl-1-(2,3-dihydroindol-1-yl)propan-1-one
SMILESC[C@H](Sc1ccc(N)cc1)C(=O)N1CCc2ccccc21
InChIInChI=1S/C17H18N2OS/c1-12(21-15-8-6-14(18)7-9-15)17(20)19-11-10-13-4-2-3-5-16(13)19/h2-9,12H,10-11,18H2,1H3/t12-/m0/s1
InChIKeyDTJQWIAZGQNJIV-LBPRGKRZSA-N
MW298.41 g/mol
LogP3.34
Rot. Bonds3

About (2S)-2-(4-aminophenyl)sulfanyl-1-(2,3-dihydroindol-1-yl)propan-1-one

(2S)-2-(4-aminophenyl)sulfanyl-1-(2,3-dihydroindol-1-yl)propan-1-one (PubChem CID 51524524) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is (2S)-2-(4-aminophenyl)sulfanyl-1-(2,3-dihydroindol-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-(4-aminophenyl)sulfanyl-1-(2,3-dihydroindol-1-yl)propan-1-one
PubChem CID51524524
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name(2S)-2-(4-aminophenyl)sulfanyl-1-(2,3-dihydroindol-1-yl)propan-1-one
SMILESC[C@H](Sc1ccc(N)cc1)C(=O)N1CCc2ccccc21
InChIInChI=1S/C17H18N2OS/c1-12(21-15-8-6-14(18)7-9-15)17(20)19-11-10-13-4-2-3-5-16(13)19/h2-9,12H,10-11,18H2,1H3/t12-/m0/s1
InChIKeyDTJQWIAZGQNJIV-LBPRGKRZSA-N
XLogP3.34
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 7415781
(3aS,7aR)-2-[4-[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanylphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99130099
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 4819311
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 43028761
2-amino-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 20806588
(2S)-1-(2,3-dihydroindol-1-yl)-2-quinolin-2-ylsulfanylpropan-1-one
CID 7755063
3-(4-aminophenyl)-1-(2,3-dihydroindol-1-yl)butan-1-one
CID 104502030
2-cyclohexylsulfanyl-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 23887511
2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 4819371
(2S)-1-(2,3-dihydroindol-1-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylpropan-1-one
CID 7246575
(2R)-1-(2,3-dihydroindol-1-yl)-2-[[5-[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]oxy]propan-1-one
CID 41132042
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 4819296

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-aminophenyl)sulfanyl-1-(2,3-dihydroindol-1-yl)propan-1-one?
The IUPAC name of (2S)-2-(4-aminophenyl)sulfanyl-1-(2,3-dihydroindol-1-yl)propan-1-one (CID 51524524) is (2S)-2-(4-aminophenyl)sulfanyl-1-(2,3-dihydroindol-1-yl)propan-1-one.
What is the SMILES notation for (2S)-2-(4-aminophenyl)sulfanyl-1-(2,3-dihydroindol-1-yl)propan-1-one?
The canonical SMILES for (2S)-2-(4-aminophenyl)sulfanyl-1-(2,3-dihydroindol-1-yl)propan-1-one is C[C@H](Sc1ccc(N)cc1)C(=O)N1CCc2ccccc21.
What is the InChIKey of (2S)-2-(4-aminophenyl)sulfanyl-1-(2,3-dihydroindol-1-yl)propan-1-one?
The InChIKey is DTJQWIAZGQNJIV-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-12(21-15-8-6-14(18)7-9-15)17(20)19-11-10-13-4-2-3-5-16(13)19/h2-9,12H,10-11,18H2,1H3/t12-/m0/s1.
What are the key properties of (2S)-2-(4-aminophenyl)sulfanyl-1-(2,3-dihydroindol-1-yl)propan-1-one?
(2S)-2-(4-aminophenyl)sulfanyl-1-(2,3-dihydroindol-1-yl)propan-1-one has a molecular weight of 298.41 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-aminophenyl)sulfanyl-1-(2,3-dihydroindol-1-yl)propan-1-one is sourced from PubChem (CID 51524524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).