2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one

C26H32N4O — CID 3466675

IUPAC2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one
SMILESCc1cccc(N2CCN(C(C)C(=O)N3CCc4[nH]c5ccccc5c4C3)CC2)c1C
InChIInChI=1S/C26H32N4O/c1-18-7-6-10-25(19(18)2)29-15-13-28(14-16-29)20(3)26(31)30-12-11-24-22(17-30)21-8-4-5-9-23(21)27-24/h4-10,20,27H,11-17H2,1-3H3
InChIKeyFXCOZXNSJZUWTG-UHFFFAOYSA-N
MW416.57 g/mol
LogP3.88
Rot. Bonds3

About 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one

2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one (PubChem CID 3466675) has the molecular formula C26H32N4O and a molecular weight of 416.57 g/mol. Its IUPAC name is 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one.

Molecular Properties

Compound Name2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one
PubChem CID3466675
Molecular FormulaC26H32N4O
Molecular Weight416.57 g/mol
Exact Mass416.26
IUPAC Name2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one
SMILESCc1cccc(N2CCN(C(C)C(=O)N3CCc4[nH]c5ccccc5c4C3)CC2)c1C
InChIInChI=1S/C26H32N4O/c1-18-7-6-10-25(19(18)2)29-15-13-28(14-16-29)20(3)26(31)30-12-11-24-22(17-30)21-8-4-5-9-23(21)27-24/h4-10,20,27H,11-17H2,1-3H3
InChIKeyFXCOZXNSJZUWTG-UHFFFAOYSA-N
XLogP3.88
TPSA42.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 53.88
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-(2-methyl-1H-indol-3-yl)-2-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 18086318
2-(4-methoxyphenoxy)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one
CID 46603187
(2S)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanamide
CID 8582667
3-methyl-N-[1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-2-yl]benzamide
CID 42931992
methyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 23883966
N-(diaminomethylidene)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
CID 59626459
1-(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-morpholin-4-ylpropan-1-one
CID 70750174
(2-methylphenyl)-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)methanone
CID 84582659
N-cyclopentyl-2-[4-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]piperazin-1-yl]propanamide
CID 86889631
(2S)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 8582695
[4-(1-hydroxyethyl)phenyl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 172895192
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 897293

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one?
The IUPAC name of 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one (CID 3466675) is 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one.
What is the SMILES notation for 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one?
The canonical SMILES for 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one is Cc1cccc(N2CCN(C(C)C(=O)N3CCc4[nH]c5ccccc5c4C3)CC2)c1C.
What is the InChIKey of 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one?
The InChIKey is FXCOZXNSJZUWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O/c1-18-7-6-10-25(19(18)2)29-15-13-28(14-16-29)20(3)26(31)30-12-11-24-22(17-30)21-8-4-5-9-23(21)27-24/h4-10,20,27H,11-17H2,1-3H3.
What are the key properties of 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one?
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one has a molecular weight of 416.57 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one is sourced from PubChem (CID 3466675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).