5-methyl-1-phenyl-2-piperazin-1-ylindole-3-carbaldehyde

C20H21N3O — CID 59754754

IUPAC5-methyl-1-phenyl-2-piperazin-1-ylindole-3-carbaldehyde
SMILESCc1ccc2c(c1)c(C=O)c(N1CCNCC1)n2-c1ccccc1
InChIInChI=1S/C20H21N3O/c1-15-7-8-19-17(13-15)18(14-24)20(22-11-9-21-10-12-22)23(19)16-5-3-2-4-6-16/h2-8,13-14,21H,9-12H2,1H3
InChIKeyKVTJWGZPUFZUEZ-UHFFFAOYSA-N
MW319.41 g/mol
LogP3.16
Rot. Bonds3

About 5-methyl-1-phenyl-2-piperazin-1-ylindole-3-carbaldehyde

5-methyl-1-phenyl-2-piperazin-1-ylindole-3-carbaldehyde (PubChem CID 59754754) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is 5-methyl-1-phenyl-2-piperazin-1-ylindole-3-carbaldehyde.

Molecular Properties

Compound Name5-methyl-1-phenyl-2-piperazin-1-ylindole-3-carbaldehyde
PubChem CID59754754
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name5-methyl-1-phenyl-2-piperazin-1-ylindole-3-carbaldehyde
SMILESCc1ccc2c(c1)c(C=O)c(N1CCNCC1)n2-c1ccccc1
InChIInChI=1S/C20H21N3O/c1-15-7-8-19-17(13-15)18(14-24)20(22-11-9-21-10-12-22)23(19)16-5-3-2-4-6-16/h2-8,13-14,21H,9-12H2,1H3
InChIKeyKVTJWGZPUFZUEZ-UHFFFAOYSA-N
XLogP3.16
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-(4-butylphenyl)-2-piperazin-1-ylindole-3-carbaldehyde;hydrochloride
CID 86596814
2-(3-formylpiperazin-1-yl)-1-phenylindole-3-carbaldehyde
CID 88916499
2-chloro-1-(4-methyl-3-nitrophenyl)indole-3-carbaldehyde;1-(4-methyl-3-nitrophenyl)-2-piperazin-1-ylindole-3-carbaldehyde
CID 87749176
2-chloro-1-thiophen-3-ylindole-3-carbaldehyde;2-piperazin-1-yl-1-thiophen-3-ylindole-3-carbaldehyde
CID 87892459
6-fluoro-1-(4-methylphenyl)-4-oxo-2-piperazin-1-ylquinoline-3-carboxylic acid
CID 19783730
2-piperazin-1-yl-1-(2-pyridin-4-ylphenyl)indole-3-carbaldehyde
CID 87374284
6-methyl-9-phenylcarbazole-3-thiol
CID 143213291
2-methyl-9-phenylcarbazole;3-methyl-9-phenylcarbazole
CID 159508303
3-iodo-6-methyl-9-phenylcarbazole
CID 121336182
2,6-dimethyl-4-oxo-1-phenylquinoline-3-carboxylic acid
CID 126617950
2-methyl-7-(4-methylphenyl)-5-phenylindolo[2,3-b]carbazole
CID 71140488
2-bromo-6-(9-phenylcarbazol-3-yl)benzaldehyde
CID 134338050

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-phenyl-2-piperazin-1-ylindole-3-carbaldehyde?
The IUPAC name of 5-methyl-1-phenyl-2-piperazin-1-ylindole-3-carbaldehyde (CID 59754754) is 5-methyl-1-phenyl-2-piperazin-1-ylindole-3-carbaldehyde.
What is the SMILES notation for 5-methyl-1-phenyl-2-piperazin-1-ylindole-3-carbaldehyde?
The canonical SMILES for 5-methyl-1-phenyl-2-piperazin-1-ylindole-3-carbaldehyde is Cc1ccc2c(c1)c(C=O)c(N1CCNCC1)n2-c1ccccc1.
What is the InChIKey of 5-methyl-1-phenyl-2-piperazin-1-ylindole-3-carbaldehyde?
The InChIKey is KVTJWGZPUFZUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O/c1-15-7-8-19-17(13-15)18(14-24)20(22-11-9-21-10-12-22)23(19)16-5-3-2-4-6-16/h2-8,13-14,21H,9-12H2,1H3.
What are the key properties of 5-methyl-1-phenyl-2-piperazin-1-ylindole-3-carbaldehyde?
5-methyl-1-phenyl-2-piperazin-1-ylindole-3-carbaldehyde has a molecular weight of 319.41 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-phenyl-2-piperazin-1-ylindole-3-carbaldehyde is sourced from PubChem (CID 59754754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).