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

C16H22ClN3O3 — CID 119957331

IUPAC(2S)-2-amino-1-[2-(hydroxymethyl)morpholin-4-yl]-3-(1H-indol-3-yl)propan-1-one;hydrochloride
SMILESCl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCOC(CO)C1
InChIInChI=1S/C16H21N3O3.ClH/c17-14(16(21)19-5-6-22-12(9-19)10-20)7-11-8-18-15-4-2-1-3-13(11)15;/h1-4,8,12,14,18,20H,5-7,9-10,17H2;1H/t12?,14-;/m0./s1
InChIKeyOKSQTZMKWNOOPQ-KQYRMMKASA-N
MW339.82 g/mol
LogP0.68
Rot. Bonds4

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

(2S)-2-amino-1-[2-(hydroxymethyl)morpholin-4-yl]-3-(1H-indol-3-yl)propan-1-one;hydrochloride (PubChem CID 119957331) has the molecular formula C16H22ClN3O3 and a molecular weight of 339.82 g/mol. Its IUPAC name is (2S)-2-amino-1-[2-(hydroxymethyl)morpholin-4-yl]-3-(1H-indol-3-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-[2-(hydroxymethyl)morpholin-4-yl]-3-(1H-indol-3-yl)propan-1-one;hydrochloride
PubChem CID119957331
Molecular FormulaC16H22ClN3O3
Molecular Weight339.82 g/mol
Exact Mass339.13
IUPAC Name(2S)-2-amino-1-[2-(hydroxymethyl)morpholin-4-yl]-3-(1H-indol-3-yl)propan-1-one;hydrochloride
SMILESCl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCOC(CO)C1
InChIInChI=1S/C16H21N3O3.ClH/c17-14(16(21)19-5-6-22-12(9-19)10-20)7-11-8-18-15-4-2-1-3-13(11)15;/h1-4,8,12,14,18,20H,5-7,9-10,17H2;1H/t12?,14-;/m0./s1
InChIKeyOKSQTZMKWNOOPQ-KQYRMMKASA-N
XLogP0.68
TPSA91.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 107217230
(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-[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-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-(3-methoxypiperidin-1-yl)propan-1-one
CID 119956655
(2S)-2-amino-3-(1H-indol-3-yl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one
CID 119958014
(2S)-2-amino-3-(1H-indol-3-yl)-1-[3-(methoxymethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119957336
(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-(4-propan-2-ylazepan-1-yl)propan-1-one;hydrochloride
CID 119957426

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[2-(hydroxymethyl)morpholin-4-yl]-3-(1H-indol-3-yl)propan-1-one;hydrochloride?
The IUPAC name of (2S)-2-amino-1-[2-(hydroxymethyl)morpholin-4-yl]-3-(1H-indol-3-yl)propan-1-one;hydrochloride (CID 119957331) is (2S)-2-amino-1-[2-(hydroxymethyl)morpholin-4-yl]-3-(1H-indol-3-yl)propan-1-one;hydrochloride.
What is the SMILES notation for (2S)-2-amino-1-[2-(hydroxymethyl)morpholin-4-yl]-3-(1H-indol-3-yl)propan-1-one;hydrochloride?
The canonical SMILES for (2S)-2-amino-1-[2-(hydroxymethyl)morpholin-4-yl]-3-(1H-indol-3-yl)propan-1-one;hydrochloride is Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCOC(CO)C1.
What is the InChIKey of (2S)-2-amino-1-[2-(hydroxymethyl)morpholin-4-yl]-3-(1H-indol-3-yl)propan-1-one;hydrochloride?
The InChIKey is OKSQTZMKWNOOPQ-KQYRMMKASA-N. The full InChI is InChI=1S/C16H21N3O3.ClH/c17-14(16(21)19-5-6-22-12(9-19)10-20)7-11-8-18-15-4-2-1-3-13(11)15;/h1-4,8,12,14,18,20H,5-7,9-10,17H2;1H/t12?,14-;/m0./s1.
What are the key properties of (2S)-2-amino-1-[2-(hydroxymethyl)morpholin-4-yl]-3-(1H-indol-3-yl)propan-1-one;hydrochloride?
(2S)-2-amino-1-[2-(hydroxymethyl)morpholin-4-yl]-3-(1H-indol-3-yl)propan-1-one;hydrochloride has a molecular weight of 339.82 g/mol, XLogP of 0.68, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[2-(hydroxymethyl)morpholin-4-yl]-3-(1H-indol-3-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 119957331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).