9-[3-(benzylamino)-2-hydroxypropyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one;hydrochloride

C22H26ClN3O2 — CID 2939294

IUPAC9-[3-(benzylamino)-2-hydroxypropyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one;hydrochloride
SMILESCN1CCc2c(n(CC(O)CNCc3ccccc3)c3ccccc23)C1=O.Cl
InChIInChI=1S/C22H25N3O2.ClH/c1-24-12-11-19-18-9-5-6-10-20(18)25(21(19)22(24)27)15-17(26)14-23-13-16-7-3-2-4-8-16;/h2-10,17,23,26H,11-15H2,1H3;1H
InChIKeyYQRNKLAEAYDMJI-UHFFFAOYSA-N
MW399.92 g/mol
LogP2.84
Rot. Bonds6

About 9-[3-(benzylamino)-2-hydroxypropyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one;hydrochloride

9-[3-(benzylamino)-2-hydroxypropyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one;hydrochloride (PubChem CID 2939294) has the molecular formula C22H26ClN3O2 and a molecular weight of 399.92 g/mol. Its IUPAC name is 9-[3-(benzylamino)-2-hydroxypropyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one;hydrochloride.

Molecular Properties

Compound Name9-[3-(benzylamino)-2-hydroxypropyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one;hydrochloride
PubChem CID2939294
Molecular FormulaC22H26ClN3O2
Molecular Weight399.92 g/mol
Exact Mass399.17
IUPAC Name9-[3-(benzylamino)-2-hydroxypropyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one;hydrochloride
SMILESCN1CCc2c(n(CC(O)CNCc3ccccc3)c3ccccc23)C1=O.Cl
InChIInChI=1S/C22H25N3O2.ClH/c1-24-12-11-19-18-9-5-6-10-20(18)25(21(19)22(24)27)15-17(26)14-23-13-16-7-3-2-4-8-16;/h2-10,17,23,26H,11-15H2,1H3;1H
InChIKeyYQRNKLAEAYDMJI-UHFFFAOYSA-N
XLogP2.84
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 52.84
H-Bond Donors ≤ 52
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 9-[3-(benzylamino)-2-hydroxypropyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one;hydrochloride?
The IUPAC name of 9-[3-(benzylamino)-2-hydroxypropyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one;hydrochloride (CID 2939294) is 9-[3-(benzylamino)-2-hydroxypropyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one;hydrochloride.
What is the SMILES notation for 9-[3-(benzylamino)-2-hydroxypropyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one;hydrochloride?
The canonical SMILES for 9-[3-(benzylamino)-2-hydroxypropyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one;hydrochloride is CN1CCc2c(n(CC(O)CNCc3ccccc3)c3ccccc23)C1=O.Cl.
What is the InChIKey of 9-[3-(benzylamino)-2-hydroxypropyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one;hydrochloride?
The InChIKey is YQRNKLAEAYDMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2.ClH/c1-24-12-11-19-18-9-5-6-10-20(18)25(21(19)22(24)27)15-17(26)14-23-13-16-7-3-2-4-8-16;/h2-10,17,23,26H,11-15H2,1H3;1H.
What are the key properties of 9-[3-(benzylamino)-2-hydroxypropyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one;hydrochloride?
9-[3-(benzylamino)-2-hydroxypropyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one;hydrochloride has a molecular weight of 399.92 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(benzylamino)-2-hydroxypropyl]-2-methyl-3,4-dihydropyrido[3,4-b]indol-1-one;hydrochloride is sourced from PubChem (CID 2939294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).