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

C18H26ClN3O2 — CID 119957336

IUPAC(2S)-2-amino-3-(1H-indol-3-yl)-1-[3-(methoxymethyl)piperidin-1-yl]propan-1-one;hydrochloride
SMILESCOCC1CCCN(C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C1.Cl
InChIInChI=1S/C18H25N3O2.ClH/c1-23-12-13-5-4-8-21(11-13)18(22)16(19)9-14-10-20-17-7-3-2-6-15(14)17;/h2-3,6-7,10,13,16,20H,4-5,8-9,11-12,19H2,1H3;1H/t13?,16-;/m0./s1
InChIKeyVKRDMSBHTGZWAI-GPPWNDLUSA-N
MW351.88 g/mol
LogP2.34
Rot. Bonds5

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

(2S)-2-amino-3-(1H-indol-3-yl)-1-[3-(methoxymethyl)piperidin-1-yl]propan-1-one;hydrochloride (PubChem CID 119957336) has the molecular formula C18H26ClN3O2 and a molecular weight of 351.88 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-indol-3-yl)-1-[3-(methoxymethyl)piperidin-1-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(1H-indol-3-yl)-1-[3-(methoxymethyl)piperidin-1-yl]propan-1-one;hydrochloride
PubChem CID119957336
Molecular FormulaC18H26ClN3O2
Molecular Weight351.88 g/mol
Exact Mass351.17
IUPAC Name(2S)-2-amino-3-(1H-indol-3-yl)-1-[3-(methoxymethyl)piperidin-1-yl]propan-1-one;hydrochloride
SMILESCOCC1CCCN(C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C1.Cl
InChIInChI=1S/C18H25N3O2.ClH/c1-23-12-13-5-4-8-21(11-13)18(22)16(19)9-14-10-20-17-7-3-2-6-15(14)17;/h2-3,6-7,10,13,16,20H,4-5,8-9,11-12,19H2,1H3;1H/t13?,16-;/m0./s1
InChIKeyVKRDMSBHTGZWAI-GPPWNDLUSA-N
XLogP2.34
TPSA71.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.88
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(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-(4-propan-2-ylazepan-1-yl)propan-1-one;hydrochloride
CID 119957426
(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-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-ethylpiperidin-1-yl)-3-(1H-indol-3-yl)propan-1-one;hydrochloride
CID 119956827
(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
N-[[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidin-4-yl]methyl]acetamide;hydrochloride
CID 119956947
(2S)-2-amino-3-(1H-indol-3-yl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 22691497
(2S)-2-amino-1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one;hydrochloride
CID 119957177
methyl (2S)-2-[[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidine-4-carbonyl]amino]propanoate
CID 7091644

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)-1-[3-(methoxymethyl)piperidin-1-yl]propan-1-one;hydrochloride?
The IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)-1-[3-(methoxymethyl)piperidin-1-yl]propan-1-one;hydrochloride (CID 119957336) is (2S)-2-amino-3-(1H-indol-3-yl)-1-[3-(methoxymethyl)piperidin-1-yl]propan-1-one;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-(1H-indol-3-yl)-1-[3-(methoxymethyl)piperidin-1-yl]propan-1-one;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-(1H-indol-3-yl)-1-[3-(methoxymethyl)piperidin-1-yl]propan-1-one;hydrochloride is COCC1CCCN(C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C1.Cl.
What is the InChIKey of (2S)-2-amino-3-(1H-indol-3-yl)-1-[3-(methoxymethyl)piperidin-1-yl]propan-1-one;hydrochloride?
The InChIKey is VKRDMSBHTGZWAI-GPPWNDLUSA-N. The full InChI is InChI=1S/C18H25N3O2.ClH/c1-23-12-13-5-4-8-21(11-13)18(22)16(19)9-14-10-20-17-7-3-2-6-15(14)17;/h2-3,6-7,10,13,16,20H,4-5,8-9,11-12,19H2,1H3;1H/t13?,16-;/m0./s1.
What are the key properties of (2S)-2-amino-3-(1H-indol-3-yl)-1-[3-(methoxymethyl)piperidin-1-yl]propan-1-one;hydrochloride?
(2S)-2-amino-3-(1H-indol-3-yl)-1-[3-(methoxymethyl)piperidin-1-yl]propan-1-one;hydrochloride has a molecular weight of 351.88 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1H-indol-3-yl)-1-[3-(methoxymethyl)piperidin-1-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 119957336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).