(2S)-2-amino-3-(1H-indol-3-yl)-N-(3-methylsulfanylcyclohexyl)propanamide;hydrochloride

C18H26ClN3OS — CID 119957532

IUPAC(2S)-2-amino-3-(1H-indol-3-yl)-N-(3-methylsulfanylcyclohexyl)propanamide;hydrochloride
SMILESCSC1CCCC(NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C1.Cl
InChIInChI=1S/C18H25N3OS.ClH/c1-23-14-6-4-5-13(10-14)21-18(22)16(19)9-12-11-20-17-8-3-2-7-15(12)17;/h2-3,7-8,11,13-14,16,20H,4-6,9-10,19H2,1H3,(H,21,22);1H/t13?,14?,16-;/m0./s1
InChIKeySQIBTZZOFZSEAB-ZKMYOKSESA-N
MW367.95 g/mol
LogP3.25
Rot. Bonds5

About (2S)-2-amino-3-(1H-indol-3-yl)-N-(3-methylsulfanylcyclohexyl)propanamide;hydrochloride

(2S)-2-amino-3-(1H-indol-3-yl)-N-(3-methylsulfanylcyclohexyl)propanamide;hydrochloride (PubChem CID 119957532) has the molecular formula C18H26ClN3OS and a molecular weight of 367.95 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-indol-3-yl)-N-(3-methylsulfanylcyclohexyl)propanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(1H-indol-3-yl)-N-(3-methylsulfanylcyclohexyl)propanamide;hydrochloride
PubChem CID119957532
Molecular FormulaC18H26ClN3OS
Molecular Weight367.95 g/mol
Exact Mass367.15
IUPAC Name(2S)-2-amino-3-(1H-indol-3-yl)-N-(3-methylsulfanylcyclohexyl)propanamide;hydrochloride
SMILESCSC1CCCC(NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C1.Cl
InChIInChI=1S/C18H25N3OS.ClH/c1-23-14-6-4-5-13(10-14)21-18(22)16(19)9-12-11-20-17-8-3-2-7-15(12)17;/h2-3,7-8,11,13-14,16,20H,4-6,9-10,19H2,1H3,(H,21,22);1H/t13?,14?,16-;/m0./s1
InChIKeySQIBTZZOFZSEAB-ZKMYOKSESA-N
XLogP3.25
TPSA70.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.95
LogP ≤ 53.25
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-N-(1-ethylpiperidin-4-yl)-3-(1H-indol-3-yl)propanamide;dihydrochloride
CID 119957877
(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-N-(1-cyclopropylethyl)-3-(1H-indol-3-yl)propanamide;hydrochloride
CID 119956124
(2S)-2-amino-N-(2-cyclopentylethyl)-3-(1H-indol-3-yl)propanamide
CID 119956583
(2S)-2-amino-N-(2-cyclopentyloxyethyl)-3-(1H-indol-3-yl)propanamide;hydrochloride
CID 119956782
(2S)-2-amino-N-(2-cyclopentyloxyethyl)-3-(1H-indol-3-yl)propanamide
CID 119956783
(2S)-2-amino-N-[12-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]dodecyl]-3-(1H-indol-3-yl)propanamide
CID 138706600
2-amino-3-(1H-indol-3-yl)propanoic acid;methylcyclopropane
CID 175493504
(2S)-2-amino-3-(1H-indol-3-yl)-N',N'-dimethylpropanehydrazide
CID 83020765
(2S)-2-amino-3-(1H-indol-3-yl)-N-[(1-methylcyclopentyl)methyl]propanamide;hydrochloride
CID 119957322

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)-N-(3-methylsulfanylcyclohexyl)propanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)-N-(3-methylsulfanylcyclohexyl)propanamide;hydrochloride (CID 119957532) is (2S)-2-amino-3-(1H-indol-3-yl)-N-(3-methylsulfanylcyclohexyl)propanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-(1H-indol-3-yl)-N-(3-methylsulfanylcyclohexyl)propanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-(1H-indol-3-yl)-N-(3-methylsulfanylcyclohexyl)propanamide;hydrochloride is CSC1CCCC(NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C1.Cl.
What is the InChIKey of (2S)-2-amino-3-(1H-indol-3-yl)-N-(3-methylsulfanylcyclohexyl)propanamide;hydrochloride?
The InChIKey is SQIBTZZOFZSEAB-ZKMYOKSESA-N. The full InChI is InChI=1S/C18H25N3OS.ClH/c1-23-14-6-4-5-13(10-14)21-18(22)16(19)9-12-11-20-17-8-3-2-7-15(12)17;/h2-3,7-8,11,13-14,16,20H,4-6,9-10,19H2,1H3,(H,21,22);1H/t13?,14?,16-;/m0./s1.
What are the key properties of (2S)-2-amino-3-(1H-indol-3-yl)-N-(3-methylsulfanylcyclohexyl)propanamide;hydrochloride?
(2S)-2-amino-3-(1H-indol-3-yl)-N-(3-methylsulfanylcyclohexyl)propanamide;hydrochloride has a molecular weight of 367.95 g/mol, XLogP of 3.25, 5 rotatable bonds, 3 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)-N-(3-methylsulfanylcyclohexyl)propanamide;hydrochloride is sourced from PubChem (CID 119957532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).