2-(4-methylpiperazin-1-yl)-1-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone;dihydrochloride

C24H30Cl2N4O — CID 21156229

IUPAC2-(4-methylpiperazin-1-yl)-1-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone;dihydrochloride
SMILESCN1CCN(CC(=O)N2CCc3c([nH]c4ccccc34)C2c2ccccc2)CC1.Cl.Cl
InChIInChI=1S/C24H28N4O.2ClH/c1-26-13-15-27(16-14-26)17-22(29)28-12-11-20-19-9-5-6-10-21(19)25-23(20)24(28)18-7-3-2-4-8-18;;/h2-10,24-25H,11-17H2,1H3;2*1H
InChIKeyJYHIFACYQZUINM-UHFFFAOYSA-N
MW461.44 g/mol
LogP3.73
Rot. Bonds3

About 2-(4-methylpiperazin-1-yl)-1-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone;dihydrochloride

2-(4-methylpiperazin-1-yl)-1-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone;dihydrochloride (PubChem CID 21156229) has the molecular formula C24H30Cl2N4O and a molecular weight of 461.44 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-1-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone;dihydrochloride.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-1-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone;dihydrochloride
PubChem CID21156229
Molecular FormulaC24H30Cl2N4O
Molecular Weight461.44 g/mol
Exact Mass460.18
IUPAC Name2-(4-methylpiperazin-1-yl)-1-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone;dihydrochloride
SMILESCN1CCN(CC(=O)N2CCc3c([nH]c4ccccc34)C2c2ccccc2)CC1.Cl.Cl
InChIInChI=1S/C24H28N4O.2ClH/c1-26-13-15-27(16-14-26)17-22(29)28-12-11-20-19-9-5-6-10-21(19)25-23(20)24(28)18-7-3-2-4-8-18;;/h2-10,24-25H,11-17H2,1H3;2*1H
InChIKeyJYHIFACYQZUINM-UHFFFAOYSA-N
XLogP3.73
TPSA42.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92730348
(4-methylphenyl)-[(1R)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 40544446
1-[(1R)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92730443
1-[(1S)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxyethanone
CID 92730422
2-methyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 12666884
1-[(1R)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one
CID 1061281
(4-chlorophenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 5213345
[4-(dimethylamino)phenyl]-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 25217359
1-[(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxyethanone
CID 92730578
[(1R)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 92730385
4-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)benzonitrile
CID 25217360
[1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 46359950

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-1-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone;dihydrochloride?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-1-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone;dihydrochloride (CID 21156229) is 2-(4-methylpiperazin-1-yl)-1-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone;dihydrochloride.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-1-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone;dihydrochloride?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-1-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone;dihydrochloride is CN1CCN(CC(=O)N2CCc3c([nH]c4ccccc34)C2c2ccccc2)CC1.Cl.Cl.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-1-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone;dihydrochloride?
The InChIKey is JYHIFACYQZUINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O.2ClH/c1-26-13-15-27(16-14-26)17-22(29)28-12-11-20-19-9-5-6-10-21(19)25-23(20)24(28)18-7-3-2-4-8-18;;/h2-10,24-25H,11-17H2,1H3;2*1H.
What are the key properties of 2-(4-methylpiperazin-1-yl)-1-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone;dihydrochloride?
2-(4-methylpiperazin-1-yl)-1-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone;dihydrochloride has a molecular weight of 461.44 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-1-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone;dihydrochloride is sourced from PubChem (CID 21156229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).