(4S)-4-(1H-indol-4-yl)-N-methyl-4-thiophen-2-ylbutan-1-amine;hydrochloride

C17H21ClN2S — CID 44569478

IUPAC(4S)-4-(1H-indol-4-yl)-N-methyl-4-thiophen-2-ylbutan-1-amine;hydrochloride
SMILESCNCCC[C@H](c1cccs1)c1cccc2[nH]ccc12.Cl
InChIInChI=1S/C17H20N2S.ClH/c1-18-10-3-6-15(17-8-4-12-20-17)13-5-2-7-16-14(13)9-11-19-16;/h2,4-5,7-9,11-12,15,18-19H,3,6,10H2,1H3;1H/t15-;/m0./s1
InChIKeyCQHBBZGQUQARNW-RSAXXLAASA-N
MW320.89 g/mol
LogP4.78
Rot. Bonds6

About (4S)-4-(1H-indol-4-yl)-N-methyl-4-thiophen-2-ylbutan-1-amine;hydrochloride

(4S)-4-(1H-indol-4-yl)-N-methyl-4-thiophen-2-ylbutan-1-amine;hydrochloride (PubChem CID 44569478) has the molecular formula C17H21ClN2S and a molecular weight of 320.89 g/mol. Its IUPAC name is (4S)-4-(1H-indol-4-yl)-N-methyl-4-thiophen-2-ylbutan-1-amine;hydrochloride.

Molecular Properties

Compound Name(4S)-4-(1H-indol-4-yl)-N-methyl-4-thiophen-2-ylbutan-1-amine;hydrochloride
PubChem CID44569478
Molecular FormulaC17H21ClN2S
Molecular Weight320.89 g/mol
Exact Mass320.11
IUPAC Name(4S)-4-(1H-indol-4-yl)-N-methyl-4-thiophen-2-ylbutan-1-amine;hydrochloride
SMILESCNCCC[C@H](c1cccs1)c1cccc2[nH]ccc12.Cl
InChIInChI=1S/C17H20N2S.ClH/c1-18-10-3-6-15(17-8-4-12-20-17)13-5-2-7-16-14(13)9-11-19-16;/h2,4-5,7-9,11-12,15,18-19H,3,6,10H2,1H3;1H/t15-;/m0./s1
InChIKeyCQHBBZGQUQARNW-RSAXXLAASA-N
XLogP4.78
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.89
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(1H-indol-4-yl)-N-methyl-4-thiophen-2-ylbutan-1-amine;hydrochloride?
The IUPAC name of (4S)-4-(1H-indol-4-yl)-N-methyl-4-thiophen-2-ylbutan-1-amine;hydrochloride (CID 44569478) is (4S)-4-(1H-indol-4-yl)-N-methyl-4-thiophen-2-ylbutan-1-amine;hydrochloride.
What is the SMILES notation for (4S)-4-(1H-indol-4-yl)-N-methyl-4-thiophen-2-ylbutan-1-amine;hydrochloride?
The canonical SMILES for (4S)-4-(1H-indol-4-yl)-N-methyl-4-thiophen-2-ylbutan-1-amine;hydrochloride is CNCCC[C@H](c1cccs1)c1cccc2[nH]ccc12.Cl.
What is the InChIKey of (4S)-4-(1H-indol-4-yl)-N-methyl-4-thiophen-2-ylbutan-1-amine;hydrochloride?
The InChIKey is CQHBBZGQUQARNW-RSAXXLAASA-N. The full InChI is InChI=1S/C17H20N2S.ClH/c1-18-10-3-6-15(17-8-4-12-20-17)13-5-2-7-16-14(13)9-11-19-16;/h2,4-5,7-9,11-12,15,18-19H,3,6,10H2,1H3;1H/t15-;/m0./s1.
What are the key properties of (4S)-4-(1H-indol-4-yl)-N-methyl-4-thiophen-2-ylbutan-1-amine;hydrochloride?
(4S)-4-(1H-indol-4-yl)-N-methyl-4-thiophen-2-ylbutan-1-amine;hydrochloride has a molecular weight of 320.89 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(1H-indol-4-yl)-N-methyl-4-thiophen-2-ylbutan-1-amine;hydrochloride is sourced from PubChem (CID 44569478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).