5-[4-[3-(1H-indol-3-yl)propanoyl]piperazin-1-yl]-3,4-dihydro-2H-quinoline-1-carbaldehyde

C25H28N4O2 — CID 11596850

IUPAC5-[4-[3-(1H-indol-3-yl)propanoyl]piperazin-1-yl]-3,4-dihydro-2H-quinoline-1-carbaldehyde
SMILESO=CN1CCCc2c1cccc2N1CCN(C(=O)CCc2c[nH]c3ccccc23)CC1
InChIInChI=1S/C25H28N4O2/c30-18-29-12-4-6-21-23(8-3-9-24(21)29)27-13-15-28(16-14-27)25(31)11-10-19-17-26-22-7-2-1-5-20(19)22/h1-3,5,7-9,17-18,26H,4,6,10-16H2
InChIKeyQIULOUJGWMXTOD-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.36
Rot. Bonds5

About 5-[4-[3-(1H-indol-3-yl)propanoyl]piperazin-1-yl]-3,4-dihydro-2H-quinoline-1-carbaldehyde

5-[4-[3-(1H-indol-3-yl)propanoyl]piperazin-1-yl]-3,4-dihydro-2H-quinoline-1-carbaldehyde (PubChem CID 11596850) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 5-[4-[3-(1H-indol-3-yl)propanoyl]piperazin-1-yl]-3,4-dihydro-2H-quinoline-1-carbaldehyde.

Molecular Properties

Compound Name5-[4-[3-(1H-indol-3-yl)propanoyl]piperazin-1-yl]-3,4-dihydro-2H-quinoline-1-carbaldehyde
PubChem CID11596850
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name5-[4-[3-(1H-indol-3-yl)propanoyl]piperazin-1-yl]-3,4-dihydro-2H-quinoline-1-carbaldehyde
SMILESO=CN1CCCc2c1cccc2N1CCN(C(=O)CCc2c[nH]c3ccccc23)CC1
InChIInChI=1S/C25H28N4O2/c30-18-29-12-4-6-21-23(8-3-9-24(21)29)27-13-15-28(16-14-27)25(31)11-10-19-17-26-22-7-2-1-5-20(19)22/h1-3,5,7-9,17-18,26H,4,6,10-16H2
InChIKeyQIULOUJGWMXTOD-UHFFFAOYSA-N
XLogP3.36
TPSA59.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1H-indol-3-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 4807104
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[2-(1H-indol-3-yl)ethylamino]ethanone
CID 109002291
1-(3,6-dihydro-2H-pyridin-1-yl)-3-(1H-indol-3-yl)propan-1-one
CID 115969994
1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 97017418
4-(1H-indol-3-yl)-1-pyrrolidin-1-ylbutan-1-one
CID 18108564
3-(1H-indol-3-yl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 56537546
1-[4-(2-bromobenzoyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 42534114
3-(1H-indol-3-yl)-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]propan-1-one
CID 41037215
1-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 55751738
1-[3-(1H-indol-3-yl)propanoyl]piperidine-4-carboxamide
CID 17408046
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 4807028
4-(1H-indol-3-yl)-1-[4-(3-methylphenyl)piperazin-1-yl]butan-1-one
CID 27040696

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-(1H-indol-3-yl)propanoyl]piperazin-1-yl]-3,4-dihydro-2H-quinoline-1-carbaldehyde?
The IUPAC name of 5-[4-[3-(1H-indol-3-yl)propanoyl]piperazin-1-yl]-3,4-dihydro-2H-quinoline-1-carbaldehyde (CID 11596850) is 5-[4-[3-(1H-indol-3-yl)propanoyl]piperazin-1-yl]-3,4-dihydro-2H-quinoline-1-carbaldehyde.
What is the SMILES notation for 5-[4-[3-(1H-indol-3-yl)propanoyl]piperazin-1-yl]-3,4-dihydro-2H-quinoline-1-carbaldehyde?
The canonical SMILES for 5-[4-[3-(1H-indol-3-yl)propanoyl]piperazin-1-yl]-3,4-dihydro-2H-quinoline-1-carbaldehyde is O=CN1CCCc2c1cccc2N1CCN(C(=O)CCc2c[nH]c3ccccc23)CC1.
What is the InChIKey of 5-[4-[3-(1H-indol-3-yl)propanoyl]piperazin-1-yl]-3,4-dihydro-2H-quinoline-1-carbaldehyde?
The InChIKey is QIULOUJGWMXTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c30-18-29-12-4-6-21-23(8-3-9-24(21)29)27-13-15-28(16-14-27)25(31)11-10-19-17-26-22-7-2-1-5-20(19)22/h1-3,5,7-9,17-18,26H,4,6,10-16H2.
What are the key properties of 5-[4-[3-(1H-indol-3-yl)propanoyl]piperazin-1-yl]-3,4-dihydro-2H-quinoline-1-carbaldehyde?
5-[4-[3-(1H-indol-3-yl)propanoyl]piperazin-1-yl]-3,4-dihydro-2H-quinoline-1-carbaldehyde has a molecular weight of 416.53 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-(1H-indol-3-yl)propanoyl]piperazin-1-yl]-3,4-dihydro-2H-quinoline-1-carbaldehyde is sourced from PubChem (CID 11596850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).