(2S)-2-amino-3-(1H-indol-3-yl)-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one

C17H21N3O — CID 106313879

IUPAC(2S)-2-amino-3-(1H-indol-3-yl)-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
SMILESCC1=CCCN(C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C1
InChIInChI=1S/C17H21N3O/c1-12-5-4-8-20(11-12)17(21)15(18)9-13-10-19-16-7-3-2-6-14(13)16/h2-3,5-7,10,15,19H,4,8-9,11,18H2,1H3/t15-/m0/s1
InChIKeyMINJUYCDNMSKEW-HNNXBMFYSA-N
MW283.38 g/mol
LogP2.22
Rot. Bonds3

About (2S)-2-amino-3-(1H-indol-3-yl)-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one

(2S)-2-amino-3-(1H-indol-3-yl)-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one (PubChem CID 106313879) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-indol-3-yl)-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3-(1H-indol-3-yl)-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
PubChem CID106313879
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name(2S)-2-amino-3-(1H-indol-3-yl)-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
SMILESCC1=CCCN(C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C1
InChIInChI=1S/C17H21N3O/c1-12-5-4-8-20(11-12)17(21)15(18)9-13-10-19-16-7-3-2-6-14(13)16/h2-3,5-7,10,15,19H,4,8-9,11,18H2,1H3/t15-/m0/s1
InChIKeyMINJUYCDNMSKEW-HNNXBMFYSA-N
XLogP2.22
TPSA62.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(2S)-2-amino-3-(1H-indol-3-yl)-1-piperidin-1-ylpropan-1-one
CID 770507
2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)propan-1-one;hydrochloride
CID 75098577
(2S)-2-amino-3-(1H-indol-3-yl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 22691497
(2S)-2-amino-3-(1H-indol-3-yl)-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)propan-1-one;dihydrochloride
CID 154901094
(2S)-2-amino-1-(4-ethylpiperidin-1-yl)-3-(1H-indol-3-yl)propan-1-one;hydrochloride
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(2S)-2-amino-3-(1H-indol-3-yl)-1-(3-methoxypiperidin-1-yl)propan-1-one
CID 119956655
(2S)-2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 107217230
(2S)-2-amino-3-(1H-indol-3-yl)-1-[4-(2-methoxyacetyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119956430
(2S)-2-amino-1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one;hydrochloride
CID 119957177
1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-N,N-dimethylpiperidine-4-carboxamide
CID 119956056

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one?
The IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one (CID 106313879) is (2S)-2-amino-3-(1H-indol-3-yl)-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one.
What is the SMILES notation for (2S)-2-amino-3-(1H-indol-3-yl)-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one?
The canonical SMILES for (2S)-2-amino-3-(1H-indol-3-yl)-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one is CC1=CCCN(C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C1.
What is the InChIKey of (2S)-2-amino-3-(1H-indol-3-yl)-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one?
The InChIKey is MINJUYCDNMSKEW-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-12-5-4-8-20(11-12)17(21)15(18)9-13-10-19-16-7-3-2-6-14(13)16/h2-3,5-7,10,15,19H,4,8-9,11,18H2,1H3/t15-/m0/s1.
What are the key properties of (2S)-2-amino-3-(1H-indol-3-yl)-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one?
(2S)-2-amino-3-(1H-indol-3-yl)-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one has a molecular weight of 283.38 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1H-indol-3-yl)-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one is sourced from PubChem (CID 106313879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).