2-[2-(5,6-dimethoxy-1-methylindol-2-yl)-4,5-dimethoxyphenyl]ethanamine;hydrochloride

C21H27ClN2O4 — CID 21481014

IUPAC2-[2-(5,6-dimethoxy-1-methylindol-2-yl)-4,5-dimethoxyphenyl]ethanamine;hydrochloride
SMILESCOc1cc(CCN)c(-c2cc3cc(OC)c(OC)cc3n2C)cc1OC.Cl
InChIInChI=1S/C21H26N2O4.ClH/c1-23-16-12-21(27-5)19(25-3)10-14(16)8-17(23)15-11-20(26-4)18(24-2)9-13(15)6-7-22;/h8-12H,6-7,22H2,1-5H3;1H
InChIKeyJAUSBVFREWZXDB-UHFFFAOYSA-N
MW406.91 g/mol
LogP3.80
Rot. Bonds7

About 2-[2-(5,6-dimethoxy-1-methylindol-2-yl)-4,5-dimethoxyphenyl]ethanamine;hydrochloride

2-[2-(5,6-dimethoxy-1-methylindol-2-yl)-4,5-dimethoxyphenyl]ethanamine;hydrochloride (PubChem CID 21481014) has the molecular formula C21H27ClN2O4 and a molecular weight of 406.91 g/mol. Its IUPAC name is 2-[2-(5,6-dimethoxy-1-methylindol-2-yl)-4,5-dimethoxyphenyl]ethanamine;hydrochloride.

Molecular Properties

Compound Name2-[2-(5,6-dimethoxy-1-methylindol-2-yl)-4,5-dimethoxyphenyl]ethanamine;hydrochloride
PubChem CID21481014
Molecular FormulaC21H27ClN2O4
Molecular Weight406.91 g/mol
Exact Mass406.17
IUPAC Name2-[2-(5,6-dimethoxy-1-methylindol-2-yl)-4,5-dimethoxyphenyl]ethanamine;hydrochloride
SMILESCOc1cc(CCN)c(-c2cc3cc(OC)c(OC)cc3n2C)cc1OC.Cl
InChIInChI=1S/C21H26N2O4.ClH/c1-23-16-12-21(27-5)19(25-3)10-14(16)8-17(23)15-11-20(26-4)18(24-2)9-13(15)6-7-22;/h8-12H,6-7,22H2,1-5H3;1H
InChIKeyJAUSBVFREWZXDB-UHFFFAOYSA-N
XLogP3.80
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5,6-dimethoxy-1-methylindol-2-yl)-4,5-dimethoxyphenyl]ethanamine;hydrochloride?
The IUPAC name of 2-[2-(5,6-dimethoxy-1-methylindol-2-yl)-4,5-dimethoxyphenyl]ethanamine;hydrochloride (CID 21481014) is 2-[2-(5,6-dimethoxy-1-methylindol-2-yl)-4,5-dimethoxyphenyl]ethanamine;hydrochloride.
What is the SMILES notation for 2-[2-(5,6-dimethoxy-1-methylindol-2-yl)-4,5-dimethoxyphenyl]ethanamine;hydrochloride?
The canonical SMILES for 2-[2-(5,6-dimethoxy-1-methylindol-2-yl)-4,5-dimethoxyphenyl]ethanamine;hydrochloride is COc1cc(CCN)c(-c2cc3cc(OC)c(OC)cc3n2C)cc1OC.Cl.
What is the InChIKey of 2-[2-(5,6-dimethoxy-1-methylindol-2-yl)-4,5-dimethoxyphenyl]ethanamine;hydrochloride?
The InChIKey is JAUSBVFREWZXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4.ClH/c1-23-16-12-21(27-5)19(25-3)10-14(16)8-17(23)15-11-20(26-4)18(24-2)9-13(15)6-7-22;/h8-12H,6-7,22H2,1-5H3;1H.
What are the key properties of 2-[2-(5,6-dimethoxy-1-methylindol-2-yl)-4,5-dimethoxyphenyl]ethanamine;hydrochloride?
2-[2-(5,6-dimethoxy-1-methylindol-2-yl)-4,5-dimethoxyphenyl]ethanamine;hydrochloride has a molecular weight of 406.91 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5,6-dimethoxy-1-methylindol-2-yl)-4,5-dimethoxyphenyl]ethanamine;hydrochloride is sourced from PubChem (CID 21481014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).