(2S)-2-amino-N-(1-ethylpiperidin-4-yl)-3-(1H-indol-3-yl)propanamide;dihydrochloride

C18H28Cl2N4O — CID 119957877

IUPAC(2S)-2-amino-N-(1-ethylpiperidin-4-yl)-3-(1H-indol-3-yl)propanamide;dihydrochloride
SMILESCCN1CCC(NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)CC1.Cl.Cl
InChIInChI=1S/C18H26N4O.2ClH/c1-2-22-9-7-14(8-10-22)21-18(23)16(19)11-13-12-20-17-6-4-3-5-15(13)17;;/h3-6,12,14,16,20H,2,7-11,19H2,1H3,(H,21,23);2*1H/t16-;;/m0../s1
InChIKeyHPJFWJUMYDMYKQ-SQKCAUCHSA-N
MW387.36 g/mol
LogP2.48
Rot. Bonds5

About (2S)-2-amino-N-(1-ethylpiperidin-4-yl)-3-(1H-indol-3-yl)propanamide;dihydrochloride

(2S)-2-amino-N-(1-ethylpiperidin-4-yl)-3-(1H-indol-3-yl)propanamide;dihydrochloride (PubChem CID 119957877) has the molecular formula C18H28Cl2N4O and a molecular weight of 387.36 g/mol. Its IUPAC name is (2S)-2-amino-N-(1-ethylpiperidin-4-yl)-3-(1H-indol-3-yl)propanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-(1-ethylpiperidin-4-yl)-3-(1H-indol-3-yl)propanamide;dihydrochloride
PubChem CID119957877
Molecular FormulaC18H28Cl2N4O
Molecular Weight387.36 g/mol
Exact Mass386.16
IUPAC Name(2S)-2-amino-N-(1-ethylpiperidin-4-yl)-3-(1H-indol-3-yl)propanamide;dihydrochloride
SMILESCCN1CCC(NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)CC1.Cl.Cl
InChIInChI=1S/C18H26N4O.2ClH/c1-2-22-9-7-14(8-10-22)21-18(23)16(19)11-13-12-20-17-6-4-3-5-15(13)17;;/h3-6,12,14,16,20H,2,7-11,19H2,1H3,(H,21,23);2*1H/t16-;;/m0../s1
InChIKeyHPJFWJUMYDMYKQ-SQKCAUCHSA-N
XLogP2.48
TPSA74.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-(3-ethylcyclohexyl)-3-(1H-indol-3-yl)propanamide;hydrochloride
CID 119957507
(2S)-2-amino-3-(1H-indol-3-yl)-N-(2,2,3,3-tetramethylcyclopropyl)propanamide;hydrochloride
CID 119957769
(2S)-2-amino-3-(1H-indol-3-yl)-N-(2-propylcyclopropyl)propanamide;hydrochloride
CID 119957751
(2S)-2-amino-3-(1H-indol-3-yl)-N-(3-methylsulfanylcyclohexyl)propanamide;hydrochloride
CID 119957532
(2S)-2-amino-N-(1-cyclopropylethyl)-3-(1H-indol-3-yl)propanamide;hydrochloride
CID 119956124
(2S)-2-amino-1-(4-ethylpiperidin-1-yl)-3-(1H-indol-3-yl)propan-1-one;hydrochloride
CID 119956827
2-amino-N-butyl-3-(1H-indol-3-yl)propanamide;hydrochloride
CID 75973820
(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-(1-hydroxyethyl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one;hydrochloride
CID 119957177
(2S)-2-amino-N-[12-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]dodecyl]-3-(1H-indol-3-yl)propanamide
CID 138706600
(2R)-2-amino-3-(1H-indol-3-yl)-N-piperidin-1-ylpropanamide
CID 104910969
(2S)-2-amino-N-(2-cyclopentylethyl)-3-(1H-indol-3-yl)propanamide
CID 119956583

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(1-ethylpiperidin-4-yl)-3-(1H-indol-3-yl)propanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-N-(1-ethylpiperidin-4-yl)-3-(1H-indol-3-yl)propanamide;dihydrochloride (CID 119957877) is (2S)-2-amino-N-(1-ethylpiperidin-4-yl)-3-(1H-indol-3-yl)propanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-N-(1-ethylpiperidin-4-yl)-3-(1H-indol-3-yl)propanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-N-(1-ethylpiperidin-4-yl)-3-(1H-indol-3-yl)propanamide;dihydrochloride is CCN1CCC(NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)CC1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-N-(1-ethylpiperidin-4-yl)-3-(1H-indol-3-yl)propanamide;dihydrochloride?
The InChIKey is HPJFWJUMYDMYKQ-SQKCAUCHSA-N. The full InChI is InChI=1S/C18H26N4O.2ClH/c1-2-22-9-7-14(8-10-22)21-18(23)16(19)11-13-12-20-17-6-4-3-5-15(13)17;;/h3-6,12,14,16,20H,2,7-11,19H2,1H3,(H,21,23);2*1H/t16-;;/m0../s1.
What are the key properties of (2S)-2-amino-N-(1-ethylpiperidin-4-yl)-3-(1H-indol-3-yl)propanamide;dihydrochloride?
(2S)-2-amino-N-(1-ethylpiperidin-4-yl)-3-(1H-indol-3-yl)propanamide;dihydrochloride has a molecular weight of 387.36 g/mol, XLogP of 2.48, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(1-ethylpiperidin-4-yl)-3-(1H-indol-3-yl)propanamide;dihydrochloride is sourced from PubChem (CID 119957877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).