(2S)-1-(2,3-dihydroindol-1-yl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]propan-1-one

C21H26N2O3 — CID 2455303

IUPAC(2S)-1-(2,3-dihydroindol-1-yl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]propan-1-one
SMILESCOc1ccc(CCN[C@@H](C)C(=O)N2CCc3ccccc32)cc1OC
InChIInChI=1S/C21H26N2O3/c1-15(21(24)23-13-11-17-6-4-5-7-18(17)23)22-12-10-16-8-9-19(25-2)20(14-16)26-3/h4-9,14-15,22H,10-13H2,1-3H3/t15-/m0/s1
InChIKeyMLROSYJJRYTFLA-HNNXBMFYSA-N
MW354.45 g/mol
LogP2.81
Rot. Bonds7

About (2S)-1-(2,3-dihydroindol-1-yl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]propan-1-one

(2S)-1-(2,3-dihydroindol-1-yl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]propan-1-one (PubChem CID 2455303) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is (2S)-1-(2,3-dihydroindol-1-yl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(2,3-dihydroindol-1-yl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]propan-1-one
PubChem CID2455303
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name(2S)-1-(2,3-dihydroindol-1-yl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]propan-1-one
SMILESCOc1ccc(CCN[C@@H](C)C(=O)N2CCc3ccccc32)cc1OC
InChIInChI=1S/C21H26N2O3/c1-15(21(24)23-13-11-17-6-4-5-7-18(17)23)22-12-10-16-8-9-19(25-2)20(14-16)26-3/h4-9,14-15,22H,10-13H2,1-3H3/t15-/m0/s1
InChIKeyMLROSYJJRYTFLA-HNNXBMFYSA-N
XLogP2.81
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3-dihydroindol-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxoacetamide
CID 108506307
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 42900917
1-(2,3-dihydroindol-1-yl)-2-[(3,4-dimethoxyphenyl)methylamino]ethanone
CID 109003066
(2R)-1-(2,3-dihydroindol-1-yl)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]propan-1-one
CID 8515151
N-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3-methoxy-4-phenylmethoxybenzamide
CID 86881492
1-(2,3-dihydroindol-1-yl)-2-(4-methoxy-3-methylanilino)propan-1-one
CID 87033332
N-[2-(3,4,5-trimethoxyphenyl)ethyl]-2,3-dihydroindole-1-carboxamide
CID 113217130
(2S)-1-(2,3-dihydroindol-1-yl)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propan-1-one
CID 39948944
1-(2,3-dihydroindol-1-yl)-2-(2-methoxyphenoxy)propan-1-one
CID 4943179
2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-propylpropanamide
CID 43087369
[4-(difluoromethoxy)-3-methoxyphenyl]methyl-[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-methylazanium
CID 7509381
N-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide
CID 29405685

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,3-dihydroindol-1-yl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]propan-1-one?
The IUPAC name of (2S)-1-(2,3-dihydroindol-1-yl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]propan-1-one (CID 2455303) is (2S)-1-(2,3-dihydroindol-1-yl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]propan-1-one.
What is the SMILES notation for (2S)-1-(2,3-dihydroindol-1-yl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]propan-1-one?
The canonical SMILES for (2S)-1-(2,3-dihydroindol-1-yl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]propan-1-one is COc1ccc(CCN[C@@H](C)C(=O)N2CCc3ccccc32)cc1OC.
What is the InChIKey of (2S)-1-(2,3-dihydroindol-1-yl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]propan-1-one?
The InChIKey is MLROSYJJRYTFLA-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-15(21(24)23-13-11-17-6-4-5-7-18(17)23)22-12-10-16-8-9-19(25-2)20(14-16)26-3/h4-9,14-15,22H,10-13H2,1-3H3/t15-/m0/s1.
What are the key properties of (2S)-1-(2,3-dihydroindol-1-yl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]propan-1-one?
(2S)-1-(2,3-dihydroindol-1-yl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]propan-1-one has a molecular weight of 354.45 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,3-dihydroindol-1-yl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]propan-1-one is sourced from PubChem (CID 2455303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).