(2S)-2-amino-1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one;hydrochloride

C18H26ClN3O2 — CID 119957177

IUPAC(2S)-2-amino-1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one;hydrochloride
SMILESCC(O)C1CCN(C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)CC1.Cl
InChIInChI=1S/C18H25N3O2.ClH/c1-12(22)13-6-8-21(9-7-13)18(23)16(19)10-14-11-20-17-5-3-2-4-15(14)17;/h2-5,11-13,16,20,22H,6-10,19H2,1H3;1H/t12?,16-;/m0./s1
InChIKeyGFNRPYIUFVVVQL-LDYGMWQQSA-N
MW351.88 g/mol
LogP2.08
Rot. Bonds4

About (2S)-2-amino-1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one;hydrochloride

(2S)-2-amino-1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one;hydrochloride (PubChem CID 119957177) has the molecular formula C18H26ClN3O2 and a molecular weight of 351.88 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one;hydrochloride
PubChem CID119957177
Molecular FormulaC18H26ClN3O2
Molecular Weight351.88 g/mol
Exact Mass351.17
IUPAC Name(2S)-2-amino-1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one;hydrochloride
SMILESCC(O)C1CCN(C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)CC1.Cl
InChIInChI=1S/C18H25N3O2.ClH/c1-12(22)13-6-8-21(9-7-13)18(23)16(19)10-14-11-20-17-5-3-2-4-15(14)17;/h2-5,11-13,16,20,22H,6-10,19H2,1H3;1H/t12?,16-;/m0./s1
InChIKeyGFNRPYIUFVVVQL-LDYGMWQQSA-N
XLogP2.08
TPSA82.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.88
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-amino-1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one;hydrochloride with MolForge

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Related Compounds

(2S)-2-amino-3-(1H-indol-3-yl)-1-(4-propan-2-ylazepan-1-yl)propan-1-one;hydrochloride
CID 119957426
(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-(4-methylpiperidin-1-yl)propan-1-one
CID 22691497
N-[[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidin-4-yl]methyl]acetamide;hydrochloride
CID 119956947
1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-N,N-dimethylpiperidine-4-carboxamide
CID 119956056
(2S)-2-amino-1-(azocan-1-yl)-3-(1H-indol-3-yl)propan-1-one
CID 119955806
(2S)-2-amino-3-(1H-indol-3-yl)-1-piperidin-1-ylpropan-1-one
CID 770507
(2S)-2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 107217230
methyl (2S)-2-[[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidine-4-carbonyl]amino]propanoate
CID 7091644
(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-(3,3-diethylpyrrolidin-1-yl)-3-(1H-indol-3-yl)propan-1-one;hydrochloride
CID 119957351
(2R)-2-amino-3-(1H-indol-3-yl)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
CID 104921233

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one;hydrochloride?
The IUPAC name of (2S)-2-amino-1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one;hydrochloride (CID 119957177) is (2S)-2-amino-1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one;hydrochloride.
What is the SMILES notation for (2S)-2-amino-1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one;hydrochloride?
The canonical SMILES for (2S)-2-amino-1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one;hydrochloride is CC(O)C1CCN(C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)CC1.Cl.
What is the InChIKey of (2S)-2-amino-1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one;hydrochloride?
The InChIKey is GFNRPYIUFVVVQL-LDYGMWQQSA-N. The full InChI is InChI=1S/C18H25N3O2.ClH/c1-12(22)13-6-8-21(9-7-13)18(23)16(19)10-14-11-20-17-5-3-2-4-15(14)17;/h2-5,11-13,16,20,22H,6-10,19H2,1H3;1H/t12?,16-;/m0./s1.
What are the key properties of (2S)-2-amino-1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one;hydrochloride?
(2S)-2-amino-1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one;hydrochloride has a molecular weight of 351.88 g/mol, XLogP of 2.08, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 119957177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).