4-[[3-(2-aminoethyl)-5-methoxy-2-methylindol-1-yl]methyl]benzonitrile;hydrochloride

C20H22ClN3O — CID 127039961

IUPAC4-[[3-(2-aminoethyl)-5-methoxy-2-methylindol-1-yl]methyl]benzonitrile;hydrochloride
SMILESCOc1ccc2c(c1)c(CCN)c(C)n2Cc1ccc(C#N)cc1.Cl
InChIInChI=1S/C20H21N3O.ClH/c1-14-18(9-10-21)19-11-17(24-2)7-8-20(19)23(14)13-16-5-3-15(12-22)4-6-16;/h3-8,11H,9-10,13,21H2,1-2H3;1H
InChIKeyYMRUVHMEEWWIQP-UHFFFAOYSA-N
MW355.87 g/mol
LogP3.80
Rot. Bonds5

About 4-[[3-(2-aminoethyl)-5-methoxy-2-methylindol-1-yl]methyl]benzonitrile;hydrochloride

4-[[3-(2-aminoethyl)-5-methoxy-2-methylindol-1-yl]methyl]benzonitrile;hydrochloride (PubChem CID 127039961) has the molecular formula C20H22ClN3O and a molecular weight of 355.87 g/mol. Its IUPAC name is 4-[[3-(2-aminoethyl)-5-methoxy-2-methylindol-1-yl]methyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[[3-(2-aminoethyl)-5-methoxy-2-methylindol-1-yl]methyl]benzonitrile;hydrochloride
PubChem CID127039961
Molecular FormulaC20H22ClN3O
Molecular Weight355.87 g/mol
Exact Mass355.15
IUPAC Name4-[[3-(2-aminoethyl)-5-methoxy-2-methylindol-1-yl]methyl]benzonitrile;hydrochloride
SMILESCOc1ccc2c(c1)c(CCN)c(C)n2Cc1ccc(C#N)cc1.Cl
InChIInChI=1S/C20H21N3O.ClH/c1-14-18(9-10-21)19-11-17(24-2)7-8-20(19)23(14)13-16-5-3-15(12-22)4-6-16;/h3-8,11H,9-10,13,21H2,1-2H3;1H
InChIKeyYMRUVHMEEWWIQP-UHFFFAOYSA-N
XLogP3.80
TPSA63.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-aminoethyl)-5-methoxy-2-methylindol-1-yl]methyl]benzonitrile;hydrochloride?
The IUPAC name of 4-[[3-(2-aminoethyl)-5-methoxy-2-methylindol-1-yl]methyl]benzonitrile;hydrochloride (CID 127039961) is 4-[[3-(2-aminoethyl)-5-methoxy-2-methylindol-1-yl]methyl]benzonitrile;hydrochloride.
What is the SMILES notation for 4-[[3-(2-aminoethyl)-5-methoxy-2-methylindol-1-yl]methyl]benzonitrile;hydrochloride?
The canonical SMILES for 4-[[3-(2-aminoethyl)-5-methoxy-2-methylindol-1-yl]methyl]benzonitrile;hydrochloride is COc1ccc2c(c1)c(CCN)c(C)n2Cc1ccc(C#N)cc1.Cl.
What is the InChIKey of 4-[[3-(2-aminoethyl)-5-methoxy-2-methylindol-1-yl]methyl]benzonitrile;hydrochloride?
The InChIKey is YMRUVHMEEWWIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O.ClH/c1-14-18(9-10-21)19-11-17(24-2)7-8-20(19)23(14)13-16-5-3-15(12-22)4-6-16;/h3-8,11H,9-10,13,21H2,1-2H3;1H.
What are the key properties of 4-[[3-(2-aminoethyl)-5-methoxy-2-methylindol-1-yl]methyl]benzonitrile;hydrochloride?
4-[[3-(2-aminoethyl)-5-methoxy-2-methylindol-1-yl]methyl]benzonitrile;hydrochloride has a molecular weight of 355.87 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-aminoethyl)-5-methoxy-2-methylindol-1-yl]methyl]benzonitrile;hydrochloride is sourced from PubChem (CID 127039961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).