(2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide;hydrochloride

C16H21ClN6O — CID 119957671

IUPAC(2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide;hydrochloride
SMILESCl.Cn1cnc(CCNC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)n1
InChIInChI=1S/C16H20N6O.ClH/c1-22-10-20-15(21-22)6-7-18-16(23)13(17)8-11-9-19-14-5-3-2-4-12(11)14;/h2-5,9-10,13,19H,6-8,17H2,1H3,(H,18,23);1H/t13-;/m0./s1
InChIKeyLACLCNNWIAFFBV-ZOWNYOTGSA-N
MW348.84 g/mol
LogP0.95
Rot. Bonds6

About (2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide;hydrochloride

(2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide;hydrochloride (PubChem CID 119957671) has the molecular formula C16H21ClN6O and a molecular weight of 348.84 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide;hydrochloride
PubChem CID119957671
Molecular FormulaC16H21ClN6O
Molecular Weight348.84 g/mol
Exact Mass348.15
IUPAC Name(2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide;hydrochloride
SMILESCl.Cn1cnc(CCNC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)n1
InChIInChI=1S/C16H20N6O.ClH/c1-22-10-20-15(21-22)6-7-18-16(23)13(17)8-11-9-19-14-5-3-2-4-12(11)14;/h2-5,9-10,13,19H,6-8,17H2,1H3,(H,18,23);1H/t13-;/m0./s1
InChIKeyLACLCNNWIAFFBV-ZOWNYOTGSA-N
XLogP0.95
TPSA101.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.84
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 91797596
(2S)-2-amino-N-[12-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]dodecyl]-3-(1H-indol-3-yl)propanamide
CID 138706600
(2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(2-methylphenyl)ethyl]propanamide
CID 119956073
2-amino-N-butyl-3-(1H-indol-3-yl)propanamide;hydrochloride
CID 75973820
(2S)-2-amino-N-(3-amino-3-oxopropyl)-3-(1H-indol-3-yl)propanamide;hydrochloride
CID 119956375
(2S)-2-amino-3-(1H-indol-3-yl)-N-[(1-methylpyrazol-4-yl)methyl]propanamide;hydrochloride
CID 119956973
(2R)-2-amino-N-(3-hydroxybutyl)-3-(1H-indol-3-yl)propanamide
CID 104910912
(2S)-2-amino-3-(1H-indol-3-yl)-N-(2-pyridin-3-ylethyl)propanamide
CID 22689997
(2R)-2-amino-3-(1H-indol-3-yl)-N-(2-methoxyethyl)propanamide
CID 83324335
2-amino-N-(5-hydroxypentyl)-3-(1H-indol-3-yl)propanamide
CID 107317776
5-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]pentylcarbamic acid
CID 91013760
(2S)-2-amino-N-[2-[ethyl(methyl)amino]ethyl]-3-(1H-indol-3-yl)propanamide
CID 62642036

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide;hydrochloride (CID 119957671) is (2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide;hydrochloride is Cl.Cn1cnc(CCNC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)n1.
What is the InChIKey of (2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide;hydrochloride?
The InChIKey is LACLCNNWIAFFBV-ZOWNYOTGSA-N. The full InChI is InChI=1S/C16H20N6O.ClH/c1-22-10-20-15(21-22)6-7-18-16(23)13(17)8-11-9-19-14-5-3-2-4-12(11)14;/h2-5,9-10,13,19H,6-8,17H2,1H3,(H,18,23);1H/t13-;/m0./s1.
What are the key properties of (2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide;hydrochloride?
(2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide;hydrochloride has a molecular weight of 348.84 g/mol, XLogP of 0.95, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1H-indol-3-yl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide;hydrochloride is sourced from PubChem (CID 119957671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).