ethyl (2S)-2-[[1-(1H-indol-3-ylmethyl)piperidine-4-carbonyl]amino]propanoate;hydrochloride

C20H28ClN3O3 — CID 24832876

IUPACethyl (2S)-2-[[1-(1H-indol-3-ylmethyl)piperidine-4-carbonyl]amino]propanoate;hydrochloride
SMILESCCOC(=O)[C@H](C)NC(=O)C1CCN(Cc2c[nH]c3ccccc23)CC1.Cl
InChIInChI=1S/C20H27N3O3.ClH/c1-3-26-20(25)14(2)22-19(24)15-8-10-23(11-9-15)13-16-12-21-18-7-5-4-6-17(16)18;/h4-7,12,14-15,21H,3,8-11,13H2,1-2H3,(H,22,24);1H/t14-;/m0./s1
InChIKeyFMDBPTARTHWMQM-UQKRIMTDSA-N
MW393.92 g/mol
LogP2.87
Rot. Bonds6

About ethyl (2S)-2-[[1-(1H-indol-3-ylmethyl)piperidine-4-carbonyl]amino]propanoate;hydrochloride

ethyl (2S)-2-[[1-(1H-indol-3-ylmethyl)piperidine-4-carbonyl]amino]propanoate;hydrochloride (PubChem CID 24832876) has the molecular formula C20H28ClN3O3 and a molecular weight of 393.92 g/mol. Its IUPAC name is ethyl (2S)-2-[[1-(1H-indol-3-ylmethyl)piperidine-4-carbonyl]amino]propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (2S)-2-[[1-(1H-indol-3-ylmethyl)piperidine-4-carbonyl]amino]propanoate;hydrochloride
PubChem CID24832876
Molecular FormulaC20H28ClN3O3
Molecular Weight393.92 g/mol
Exact Mass393.18
IUPAC Nameethyl (2S)-2-[[1-(1H-indol-3-ylmethyl)piperidine-4-carbonyl]amino]propanoate;hydrochloride
SMILESCCOC(=O)[C@H](C)NC(=O)C1CCN(Cc2c[nH]c3ccccc23)CC1.Cl
InChIInChI=1S/C20H27N3O3.ClH/c1-3-26-20(25)14(2)22-19(24)15-8-10-23(11-9-15)13-16-12-21-18-7-5-4-6-17(16)18;/h4-7,12,14-15,21H,3,8-11,13H2,1-2H3,(H,22,24);1H/t14-;/m0./s1
InChIKeyFMDBPTARTHWMQM-UQKRIMTDSA-N
XLogP2.87
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidine-4-carbonyl]amino]propanoate
CID 7091644
1-(naphthalen-1-ylmethyl)-N-propan-2-ylpiperidine-4-carboxamide
CID 60609439
N-butan-2-yl-1-[(2-hydroxyphenyl)methyl]piperidine-4-carboxamide
CID 46949906
N-[(2R)-butan-2-yl]-1-[(2-hydroxyphenyl)methyl]piperidine-4-carboxamide
CID 795617
1-(1H-indol-3-ylmethyl)-N,N-di(propan-2-yl)piperidine-3-carboxamide;hydrochloride
CID 3030428
4-N-butan-2-yl-1-N-[2-(1H-indol-3-yl)ethyl]cyclohexane-1,4-dicarboxamide
CID 109145446
3-(1H-indol-3-yl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]propanoic acid
CID 119201576
ethyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
CID 170617475
3-(1H-indol-3-yl)-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 3535346
ethyl (2R,3S)-2-[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate
CID 58723899
N-ethyl-1-[2-(1H-indol-3-yl)acetyl]piperidine-4-carboxamide
CID 51078734
(3,5-dimethylphenyl)methyl 2-(cyclohexanecarbonylamino)-3-(1H-indol-3-yl)propanoate
CID 19003125

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[1-(1H-indol-3-ylmethyl)piperidine-4-carbonyl]amino]propanoate;hydrochloride?
The IUPAC name of ethyl (2S)-2-[[1-(1H-indol-3-ylmethyl)piperidine-4-carbonyl]amino]propanoate;hydrochloride (CID 24832876) is ethyl (2S)-2-[[1-(1H-indol-3-ylmethyl)piperidine-4-carbonyl]amino]propanoate;hydrochloride.
What is the SMILES notation for ethyl (2S)-2-[[1-(1H-indol-3-ylmethyl)piperidine-4-carbonyl]amino]propanoate;hydrochloride?
The canonical SMILES for ethyl (2S)-2-[[1-(1H-indol-3-ylmethyl)piperidine-4-carbonyl]amino]propanoate;hydrochloride is CCOC(=O)[C@H](C)NC(=O)C1CCN(Cc2c[nH]c3ccccc23)CC1.Cl.
What is the InChIKey of ethyl (2S)-2-[[1-(1H-indol-3-ylmethyl)piperidine-4-carbonyl]amino]propanoate;hydrochloride?
The InChIKey is FMDBPTARTHWMQM-UQKRIMTDSA-N. The full InChI is InChI=1S/C20H27N3O3.ClH/c1-3-26-20(25)14(2)22-19(24)15-8-10-23(11-9-15)13-16-12-21-18-7-5-4-6-17(16)18;/h4-7,12,14-15,21H,3,8-11,13H2,1-2H3,(H,22,24);1H/t14-;/m0./s1.
What are the key properties of ethyl (2S)-2-[[1-(1H-indol-3-ylmethyl)piperidine-4-carbonyl]amino]propanoate;hydrochloride?
ethyl (2S)-2-[[1-(1H-indol-3-ylmethyl)piperidine-4-carbonyl]amino]propanoate;hydrochloride has a molecular weight of 393.92 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[1-(1H-indol-3-ylmethyl)piperidine-4-carbonyl]amino]propanoate;hydrochloride is sourced from PubChem (CID 24832876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).