4-[3-(1H-indol-3-yl)-2-phenylpropanoyl]piperazine-1-carbaldehyde

C22H23N3O2 — CID 110675149

IUPAC4-[3-(1H-indol-3-yl)-2-phenylpropanoyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)C(Cc2c[nH]c3ccccc23)c2ccccc2)CC1
InChIInChI=1S/C22H23N3O2/c26-16-24-10-12-25(13-11-24)22(27)20(17-6-2-1-3-7-17)14-18-15-23-21-9-5-4-8-19(18)21/h1-9,15-16,20,23H,10-14H2
InChIKeyPQQIMUCIVFETGT-UHFFFAOYSA-N
MW361.44 g/mol
LogP2.79
Rot. Bonds5

About 4-[3-(1H-indol-3-yl)-2-phenylpropanoyl]piperazine-1-carbaldehyde

4-[3-(1H-indol-3-yl)-2-phenylpropanoyl]piperazine-1-carbaldehyde (PubChem CID 110675149) has the molecular formula C22H23N3O2 and a molecular weight of 361.44 g/mol. Its IUPAC name is 4-[3-(1H-indol-3-yl)-2-phenylpropanoyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[3-(1H-indol-3-yl)-2-phenylpropanoyl]piperazine-1-carbaldehyde
PubChem CID110675149
Molecular FormulaC22H23N3O2
Molecular Weight361.44 g/mol
Exact Mass361.18
IUPAC Name4-[3-(1H-indol-3-yl)-2-phenylpropanoyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)C(Cc2c[nH]c3ccccc23)c2ccccc2)CC1
InChIInChI=1S/C22H23N3O2/c26-16-24-10-12-25(13-11-24)22(27)20(17-6-2-1-3-7-17)14-18-15-23-21-9-5-4-8-19(18)21/h1-9,15-16,20,23H,10-14H2
InChIKeyPQQIMUCIVFETGT-UHFFFAOYSA-N
XLogP2.79
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(1H-indol-3-yl)-2-phenylpropanoic acid
CID 71683616
methyl 3-(1H-indol-3-yl)-2-phenylpropanoate
CID 134951107
(2S)-2-amino-1-(azocan-1-yl)-3-(1H-indol-3-yl)propan-1-one
CID 119955806
(2S)-2-amino-3-(1H-indol-3-yl)-1-piperidin-1-ylpropan-1-one
CID 770507
1-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]-2-methylpropan-1-one
CID 18159897
4-[2-(1H-indol-3-yl)ethyl]piperazine-1-carbaldehyde
CID 91084591
N-[3-(1H-indol-3-yl)-1-[4-(2-methylpropanoyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-methylpropanamide
CID 55647922
N-[3-(1H-indol-3-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-phenylsulfanylacetamide
CID 42698658
(2S)-2-amino-3-(1H-indol-3-yl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 22691497
2-(1H-indol-3-yl)ethane-1,1-diol
CID 21400411
[1-carboxy-2-(1H-indol-3-yl)ethyl]azanium
CID 5460842
(2S)-2-amino-3-(1H-indol-3-yl)-1-[4-(2-methoxyacetyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119956430

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1H-indol-3-yl)-2-phenylpropanoyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[3-(1H-indol-3-yl)-2-phenylpropanoyl]piperazine-1-carbaldehyde (CID 110675149) is 4-[3-(1H-indol-3-yl)-2-phenylpropanoyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[3-(1H-indol-3-yl)-2-phenylpropanoyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[3-(1H-indol-3-yl)-2-phenylpropanoyl]piperazine-1-carbaldehyde is O=CN1CCN(C(=O)C(Cc2c[nH]c3ccccc23)c2ccccc2)CC1.
What is the InChIKey of 4-[3-(1H-indol-3-yl)-2-phenylpropanoyl]piperazine-1-carbaldehyde?
The InChIKey is PQQIMUCIVFETGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c26-16-24-10-12-25(13-11-24)22(27)20(17-6-2-1-3-7-17)14-18-15-23-21-9-5-4-8-19(18)21/h1-9,15-16,20,23H,10-14H2.
What are the key properties of 4-[3-(1H-indol-3-yl)-2-phenylpropanoyl]piperazine-1-carbaldehyde?
4-[3-(1H-indol-3-yl)-2-phenylpropanoyl]piperazine-1-carbaldehyde has a molecular weight of 361.44 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1H-indol-3-yl)-2-phenylpropanoyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 110675149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).