(2S)-2-amino-N-ethyl-3-(1H-indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide;hydrochloride

C18H22ClN3OS — CID 119956104

IUPAC(2S)-2-amino-N-ethyl-3-(1H-indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide;hydrochloride
SMILESCCN(Cc1cccs1)C(=O)[C@@H](N)Cc1c[nH]c2ccccc12.Cl
InChIInChI=1S/C18H21N3OS.ClH/c1-2-21(12-14-6-5-9-23-14)18(22)16(19)10-13-11-20-17-8-4-3-7-15(13)17;/h3-9,11,16,20H,2,10,12,19H2,1H3;1H/t16-;/m0./s1
InChIKeySMIZTMKATLJOFD-NTISSMGPSA-N
MW363.91 g/mol
LogP3.57
Rot. Bonds6

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

(2S)-2-amino-N-ethyl-3-(1H-indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide;hydrochloride (PubChem CID 119956104) has the molecular formula C18H22ClN3OS and a molecular weight of 363.91 g/mol. Its IUPAC name is (2S)-2-amino-N-ethyl-3-(1H-indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-ethyl-3-(1H-indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide;hydrochloride
PubChem CID119956104
Molecular FormulaC18H22ClN3OS
Molecular Weight363.91 g/mol
Exact Mass363.12
IUPAC Name(2S)-2-amino-N-ethyl-3-(1H-indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide;hydrochloride
SMILESCCN(Cc1cccs1)C(=O)[C@@H](N)Cc1c[nH]c2ccccc12.Cl
InChIInChI=1S/C18H21N3OS.ClH/c1-2-21(12-14-6-5-9-23-14)18(22)16(19)10-13-11-20-17-8-4-3-7-15(13)17;/h3-9,11,16,20H,2,10,12,19H2,1H3;1H/t16-;/m0./s1
InChIKeySMIZTMKATLJOFD-NTISSMGPSA-N
XLogP3.57
TPSA62.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.91
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-N-(thiophen-2-ylmethyl)-1H-indole-3-carboxamide
CID 60659716
(2S)-2-amino-3-(1H-indol-3-yl)-N,N-di(propan-2-yl)propanamide
CID 59904522
ethyl 2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]-benzylamino]acetate
CID 54408165
2-(1H-indol-3-yl)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide
CID 43017580
ethyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 688583
(2R)-2-amino-N-(2-hydroxyethyl)-3-(1H-indol-3-yl)-N-methylpropanamide
CID 104910812
N-ethyl-2-[(4R)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 40854853
N-ethyl-2-[(4S)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 40854849
(2S)-2-amino-N-hexyl-3-(1H-indol-3-yl)-N-methylpropanamide
CID 58658506
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2R)-2-amino-N-cyclopropyl-3-(1H-indol-3-yl)-N-methylpropanamide
CID 104910757

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-ethyl-3-(1H-indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-ethyl-3-(1H-indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide;hydrochloride (CID 119956104) is (2S)-2-amino-N-ethyl-3-(1H-indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-ethyl-3-(1H-indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-ethyl-3-(1H-indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide;hydrochloride is CCN(Cc1cccs1)C(=O)[C@@H](N)Cc1c[nH]c2ccccc12.Cl.
What is the InChIKey of (2S)-2-amino-N-ethyl-3-(1H-indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide;hydrochloride?
The InChIKey is SMIZTMKATLJOFD-NTISSMGPSA-N. The full InChI is InChI=1S/C18H21N3OS.ClH/c1-2-21(12-14-6-5-9-23-14)18(22)16(19)10-13-11-20-17-8-4-3-7-15(13)17;/h3-9,11,16,20H,2,10,12,19H2,1H3;1H/t16-;/m0./s1.
What are the key properties of (2S)-2-amino-N-ethyl-3-(1H-indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide;hydrochloride?
(2S)-2-amino-N-ethyl-3-(1H-indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide;hydrochloride has a molecular weight of 363.91 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-ethyl-3-(1H-indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide;hydrochloride is sourced from PubChem (CID 119956104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).