6-[4-(dimethylamino)phenyl]-4-(1H-indol-3-yl)cyclohexa-1,3-diene-1-carbaldehyde

C23H22N2O — CID 24859407

IUPAC6-[4-(dimethylamino)phenyl]-4-(1H-indol-3-yl)cyclohexa-1,3-diene-1-carbaldehyde
SMILESCN(C)c1ccc(C2CC(c3c[nH]c4ccccc34)=CC=C2C=O)cc1
InChIInChI=1S/C23H22N2O/c1-25(2)19-11-9-16(10-12-19)21-13-17(7-8-18(21)15-26)22-14-24-23-6-4-3-5-20(22)23/h3-12,14-15,21,24H,13H2,1-2H3
InChIKeyCEKUHMFUSGMOPL-UHFFFAOYSA-N
MW342.44 g/mol
LogP4.93
Rot. Bonds4

About 6-[4-(dimethylamino)phenyl]-4-(1H-indol-3-yl)cyclohexa-1,3-diene-1-carbaldehyde

6-[4-(dimethylamino)phenyl]-4-(1H-indol-3-yl)cyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 24859407) has the molecular formula C23H22N2O and a molecular weight of 342.44 g/mol. Its IUPAC name is 6-[4-(dimethylamino)phenyl]-4-(1H-indol-3-yl)cyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name6-[4-(dimethylamino)phenyl]-4-(1H-indol-3-yl)cyclohexa-1,3-diene-1-carbaldehyde
PubChem CID24859407
Molecular FormulaC23H22N2O
Molecular Weight342.44 g/mol
Exact Mass342.17
IUPAC Name6-[4-(dimethylamino)phenyl]-4-(1H-indol-3-yl)cyclohexa-1,3-diene-1-carbaldehyde
SMILESCN(C)c1ccc(C2CC(c3c[nH]c4ccccc34)=CC=C2C=O)cc1
InChIInChI=1S/C23H22N2O/c1-25(2)19-11-9-16(10-12-19)21-13-17(7-8-18(21)15-26)22-14-24-23-6-4-3-5-20(22)23/h3-12,14-15,21,24H,13H2,1-2H3
InChIKeyCEKUHMFUSGMOPL-UHFFFAOYSA-N
XLogP4.93
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(dimethylamino)phenyl]-4-(1H-indol-3-yl)cyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 6-[4-(dimethylamino)phenyl]-4-(1H-indol-3-yl)cyclohexa-1,3-diene-1-carbaldehyde (CID 24859407) is 6-[4-(dimethylamino)phenyl]-4-(1H-indol-3-yl)cyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 6-[4-(dimethylamino)phenyl]-4-(1H-indol-3-yl)cyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 6-[4-(dimethylamino)phenyl]-4-(1H-indol-3-yl)cyclohexa-1,3-diene-1-carbaldehyde is CN(C)c1ccc(C2CC(c3c[nH]c4ccccc34)=CC=C2C=O)cc1.
What is the InChIKey of 6-[4-(dimethylamino)phenyl]-4-(1H-indol-3-yl)cyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is CEKUHMFUSGMOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O/c1-25(2)19-11-9-16(10-12-19)21-13-17(7-8-18(21)15-26)22-14-24-23-6-4-3-5-20(22)23/h3-12,14-15,21,24H,13H2,1-2H3.
What are the key properties of 6-[4-(dimethylamino)phenyl]-4-(1H-indol-3-yl)cyclohexa-1,3-diene-1-carbaldehyde?
6-[4-(dimethylamino)phenyl]-4-(1H-indol-3-yl)cyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 342.44 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(dimethylamino)phenyl]-4-(1H-indol-3-yl)cyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 24859407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).