2-(5-chloro-2-methyl-1H-indol-3-yl)-N-(pyridin-3-ylmethyl)ethanamine;dihydrochloride

C17H20Cl3N3 — CID 71779188

IUPAC2-(5-chloro-2-methyl-1H-indol-3-yl)-N-(pyridin-3-ylmethyl)ethanamine;dihydrochloride
SMILESCc1[nH]c2ccc(Cl)cc2c1CCNCc1cccnc1.Cl.Cl
InChIInChI=1S/C17H18ClN3.2ClH/c1-12-15(16-9-14(18)4-5-17(16)21-12)6-8-20-11-13-3-2-7-19-10-13;;/h2-5,7,9-10,20-21H,6,8,11H2,1H3;2*1H
InChIKeyHUEOOMZFGWAJJT-UHFFFAOYSA-N
MW372.73 g/mol
LogP4.70
Rot. Bonds5

About 2-(5-chloro-2-methyl-1H-indol-3-yl)-N-(pyridin-3-ylmethyl)ethanamine;dihydrochloride

2-(5-chloro-2-methyl-1H-indol-3-yl)-N-(pyridin-3-ylmethyl)ethanamine;dihydrochloride (PubChem CID 71779188) has the molecular formula C17H20Cl3N3 and a molecular weight of 372.73 g/mol. Its IUPAC name is 2-(5-chloro-2-methyl-1H-indol-3-yl)-N-(pyridin-3-ylmethyl)ethanamine;dihydrochloride.

Molecular Properties

Compound Name2-(5-chloro-2-methyl-1H-indol-3-yl)-N-(pyridin-3-ylmethyl)ethanamine;dihydrochloride
PubChem CID71779188
Molecular FormulaC17H20Cl3N3
Molecular Weight372.73 g/mol
Exact Mass371.07
IUPAC Name2-(5-chloro-2-methyl-1H-indol-3-yl)-N-(pyridin-3-ylmethyl)ethanamine;dihydrochloride
SMILESCc1[nH]c2ccc(Cl)cc2c1CCNCc1cccnc1.Cl.Cl
InChIInChI=1S/C17H18ClN3.2ClH/c1-12-15(16-9-14(18)4-5-17(16)21-12)6-8-20-11-13-3-2-7-19-10-13;;/h2-5,7,9-10,20-21H,6,8,11H2,1H3;2*1H
InChIKeyHUEOOMZFGWAJJT-UHFFFAOYSA-N
XLogP4.70
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.73
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-methyl-1H-indol-3-yl)-N-(pyridin-3-ylmethyl)ethanamine
CID 2049800
2-(5-chloro-2-methyl-1H-indol-3-yl)-N-ethylethanamine
CID 82496893
1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 2158005
2-(4-chlorophenyl)-N-[2-(2-methyl-1H-indol-3-yl)ethyl]ethanamine
CID 12758180
N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]propanamide
CID 113085985
2-(6-chloro-2-methyl-1H-indol-3-yl)-N-ethylethanamine
CID 82496918
N-[(4-chloro-2-fluorophenyl)methyl]-2-pyridin-3-ylethanamine
CID 114842036
2-(2,5-dimethyl-1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]ethanamine
CID 45497570
N-[(3,5-dichlorophenyl)methyl]-1-pyridin-3-ylmethanamine
CID 54803200
N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-2-methylsulfanylacetamide
CID 91833579
N-(pyridin-3-ylmethyl)octan-1-amine;hydrochloride
CID 17331176
3-(3-chlorophenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-3-ylmethyl)thiourea
CID 2157728

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methyl-1H-indol-3-yl)-N-(pyridin-3-ylmethyl)ethanamine;dihydrochloride?
The IUPAC name of 2-(5-chloro-2-methyl-1H-indol-3-yl)-N-(pyridin-3-ylmethyl)ethanamine;dihydrochloride (CID 71779188) is 2-(5-chloro-2-methyl-1H-indol-3-yl)-N-(pyridin-3-ylmethyl)ethanamine;dihydrochloride.
What is the SMILES notation for 2-(5-chloro-2-methyl-1H-indol-3-yl)-N-(pyridin-3-ylmethyl)ethanamine;dihydrochloride?
The canonical SMILES for 2-(5-chloro-2-methyl-1H-indol-3-yl)-N-(pyridin-3-ylmethyl)ethanamine;dihydrochloride is Cc1[nH]c2ccc(Cl)cc2c1CCNCc1cccnc1.Cl.Cl.
What is the InChIKey of 2-(5-chloro-2-methyl-1H-indol-3-yl)-N-(pyridin-3-ylmethyl)ethanamine;dihydrochloride?
The InChIKey is HUEOOMZFGWAJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3.2ClH/c1-12-15(16-9-14(18)4-5-17(16)21-12)6-8-20-11-13-3-2-7-19-10-13;;/h2-5,7,9-10,20-21H,6,8,11H2,1H3;2*1H.
What are the key properties of 2-(5-chloro-2-methyl-1H-indol-3-yl)-N-(pyridin-3-ylmethyl)ethanamine;dihydrochloride?
2-(5-chloro-2-methyl-1H-indol-3-yl)-N-(pyridin-3-ylmethyl)ethanamine;dihydrochloride has a molecular weight of 372.73 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methyl-1H-indol-3-yl)-N-(pyridin-3-ylmethyl)ethanamine;dihydrochloride is sourced from PubChem (CID 71779188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).