1-[4-(4-methylpiperazin-1-yl)phenyl]indole-6-carbaldehyde

C20H21N3O — CID 89494117

IUPAC1-[4-(4-methylpiperazin-1-yl)phenyl]indole-6-carbaldehyde
SMILESCN1CCN(c2ccc(-n3ccc4ccc(C=O)cc43)cc2)CC1
InChIInChI=1S/C20H21N3O/c1-21-10-12-22(13-11-21)18-4-6-19(7-5-18)23-9-8-17-3-2-16(15-24)14-20(17)23/h2-9,14-15H,10-13H2,1H3
InChIKeyKBJDXFLXIYDQEP-UHFFFAOYSA-N
MW319.41 g/mol
LogP3.19
Rot. Bonds3

About 1-[4-(4-methylpiperazin-1-yl)phenyl]indole-6-carbaldehyde

1-[4-(4-methylpiperazin-1-yl)phenyl]indole-6-carbaldehyde (PubChem CID 89494117) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is 1-[4-(4-methylpiperazin-1-yl)phenyl]indole-6-carbaldehyde.

Molecular Properties

Compound Name1-[4-(4-methylpiperazin-1-yl)phenyl]indole-6-carbaldehyde
PubChem CID89494117
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name1-[4-(4-methylpiperazin-1-yl)phenyl]indole-6-carbaldehyde
SMILESCN1CCN(c2ccc(-n3ccc4ccc(C=O)cc43)cc2)CC1
InChIInChI=1S/C20H21N3O/c1-21-10-12-22(13-11-21)18-4-6-19(7-5-18)23-9-8-17-3-2-16(15-24)14-20(17)23/h2-9,14-15H,10-13H2,1H3
InChIKeyKBJDXFLXIYDQEP-UHFFFAOYSA-N
XLogP3.19
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylpiperazin-1-yl)phenyl]indole-6-carbaldehyde?
The IUPAC name of 1-[4-(4-methylpiperazin-1-yl)phenyl]indole-6-carbaldehyde (CID 89494117) is 1-[4-(4-methylpiperazin-1-yl)phenyl]indole-6-carbaldehyde.
What is the SMILES notation for 1-[4-(4-methylpiperazin-1-yl)phenyl]indole-6-carbaldehyde?
The canonical SMILES for 1-[4-(4-methylpiperazin-1-yl)phenyl]indole-6-carbaldehyde is CN1CCN(c2ccc(-n3ccc4ccc(C=O)cc43)cc2)CC1.
What is the InChIKey of 1-[4-(4-methylpiperazin-1-yl)phenyl]indole-6-carbaldehyde?
The InChIKey is KBJDXFLXIYDQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O/c1-21-10-12-22(13-11-21)18-4-6-19(7-5-18)23-9-8-17-3-2-16(15-24)14-20(17)23/h2-9,14-15H,10-13H2,1H3.
What are the key properties of 1-[4-(4-methylpiperazin-1-yl)phenyl]indole-6-carbaldehyde?
1-[4-(4-methylpiperazin-1-yl)phenyl]indole-6-carbaldehyde has a molecular weight of 319.41 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylpiperazin-1-yl)phenyl]indole-6-carbaldehyde is sourced from PubChem (CID 89494117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).