(2S)-2-amino-1-(3,3-diethylpyrrolidin-1-yl)-3-(1H-indol-3-yl)propan-1-one;hydrochloride

C19H28ClN3O — CID 119957351

IUPAC(2S)-2-amino-1-(3,3-diethylpyrrolidin-1-yl)-3-(1H-indol-3-yl)propan-1-one;hydrochloride
SMILESCCC1(CC)CCN(C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C1.Cl
InChIInChI=1S/C19H27N3O.ClH/c1-3-19(4-2)9-10-22(13-19)18(23)16(20)11-14-12-21-17-8-6-5-7-15(14)17;/h5-8,12,16,21H,3-4,9-11,13,20H2,1-2H3;1H/t16-;/m0./s1
InChIKeyXBEPPIPRRWNJBK-NTISSMGPSA-N
MW349.91 g/mol
LogP3.50
Rot. Bonds5

About (2S)-2-amino-1-(3,3-diethylpyrrolidin-1-yl)-3-(1H-indol-3-yl)propan-1-one;hydrochloride

(2S)-2-amino-1-(3,3-diethylpyrrolidin-1-yl)-3-(1H-indol-3-yl)propan-1-one;hydrochloride (PubChem CID 119957351) has the molecular formula C19H28ClN3O and a molecular weight of 349.91 g/mol. Its IUPAC name is (2S)-2-amino-1-(3,3-diethylpyrrolidin-1-yl)-3-(1H-indol-3-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-(3,3-diethylpyrrolidin-1-yl)-3-(1H-indol-3-yl)propan-1-one;hydrochloride
PubChem CID119957351
Molecular FormulaC19H28ClN3O
Molecular Weight349.91 g/mol
Exact Mass349.19
IUPAC Name(2S)-2-amino-1-(3,3-diethylpyrrolidin-1-yl)-3-(1H-indol-3-yl)propan-1-one;hydrochloride
SMILESCCC1(CC)CCN(C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C1.Cl
InChIInChI=1S/C19H27N3O.ClH/c1-3-19(4-2)9-10-22(13-19)18(23)16(20)11-14-12-21-17-8-6-5-7-15(14)17;/h5-8,12,16,21H,3-4,9-11,13,20H2,1-2H3;1H/t16-;/m0./s1
InChIKeyXBEPPIPRRWNJBK-NTISSMGPSA-N
XLogP3.50
TPSA62.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.91
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-1-(4-ethylpiperidin-1-yl)-3-(1H-indol-3-yl)propan-1-one;hydrochloride
CID 119956827
(2S)-2-amino-3-(1H-indol-3-yl)-1-piperidin-1-ylpropan-1-one
CID 770507
(2S)-2-amino-1-(azocan-1-yl)-3-(1H-indol-3-yl)propan-1-one
CID 119955806
(2S)-2-amino-1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one;hydrochloride
CID 119957177
(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-(4-propan-2-ylazepan-1-yl)propan-1-one;hydrochloride
CID 119957426
(2S)-2-amino-3-(1H-indol-3-yl)-1-[4-(2-methoxyacetyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119956430
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-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
CID 106313879
(2R)-2-amino-3-(1H-indol-3-yl)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
CID 104921233
ethyl 1-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]-3-benzylazepane-3-carboxylate
CID 10814709
(2S)-2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(3,3-diethylpyrrolidin-1-yl)-3-(1H-indol-3-yl)propan-1-one;hydrochloride?
The IUPAC name of (2S)-2-amino-1-(3,3-diethylpyrrolidin-1-yl)-3-(1H-indol-3-yl)propan-1-one;hydrochloride (CID 119957351) is (2S)-2-amino-1-(3,3-diethylpyrrolidin-1-yl)-3-(1H-indol-3-yl)propan-1-one;hydrochloride.
What is the SMILES notation for (2S)-2-amino-1-(3,3-diethylpyrrolidin-1-yl)-3-(1H-indol-3-yl)propan-1-one;hydrochloride?
The canonical SMILES for (2S)-2-amino-1-(3,3-diethylpyrrolidin-1-yl)-3-(1H-indol-3-yl)propan-1-one;hydrochloride is CCC1(CC)CCN(C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C1.Cl.
What is the InChIKey of (2S)-2-amino-1-(3,3-diethylpyrrolidin-1-yl)-3-(1H-indol-3-yl)propan-1-one;hydrochloride?
The InChIKey is XBEPPIPRRWNJBK-NTISSMGPSA-N. The full InChI is InChI=1S/C19H27N3O.ClH/c1-3-19(4-2)9-10-22(13-19)18(23)16(20)11-14-12-21-17-8-6-5-7-15(14)17;/h5-8,12,16,21H,3-4,9-11,13,20H2,1-2H3;1H/t16-;/m0./s1.
What are the key properties of (2S)-2-amino-1-(3,3-diethylpyrrolidin-1-yl)-3-(1H-indol-3-yl)propan-1-one;hydrochloride?
(2S)-2-amino-1-(3,3-diethylpyrrolidin-1-yl)-3-(1H-indol-3-yl)propan-1-one;hydrochloride has a molecular weight of 349.91 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(3,3-diethylpyrrolidin-1-yl)-3-(1H-indol-3-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 119957351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).