1-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]indole-3-carbaldehyde

C16H21N3O2 — CID 82164226

IUPAC1-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]indole-3-carbaldehyde
SMILESO=Cc1cn(CN2CCN(CCO)CC2)c2ccccc12
InChIInChI=1S/C16H21N3O2/c20-10-9-17-5-7-18(8-6-17)13-19-11-14(12-21)15-3-1-2-4-16(15)19/h1-4,11-12,20H,5-10,13H2
InChIKeyLTPBFCCBKAVKMR-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.02
Rot. Bonds5

About 1-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]indole-3-carbaldehyde

1-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]indole-3-carbaldehyde (PubChem CID 82164226) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]indole-3-carbaldehyde.

Molecular Properties

Compound Name1-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]indole-3-carbaldehyde
PubChem CID82164226
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name1-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]indole-3-carbaldehyde
SMILESO=Cc1cn(CN2CCN(CCO)CC2)c2ccccc12
InChIInChI=1S/C16H21N3O2/c20-10-9-17-5-7-18(8-6-17)13-19-11-14(12-21)15-3-1-2-4-16(15)19/h1-4,11-12,20H,5-10,13H2
InChIKeyLTPBFCCBKAVKMR-UHFFFAOYSA-N
XLogP1.02
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-methylpiperazin-1-yl)methyl]indole-3-carbaldehyde
CID 82164234
2-(3-formylindol-1-yl)acetate
CID 3544186
1-(3-hydroxy-3-methylbutyl)indole-3-carbaldehyde
CID 79355612
1-(2-methoxyethyl)indole-3-carbaldehyde
CID 2194468
2-[4-(2-carbazol-9-ylethyl)piperazin-1-yl]ethanol
CID 137460079
trans-(1S,2S)-2-[2-(3-formylindol-1-yl)ethyl]cyclopropane-1-carboxylic acid
CID 71567448
1-(2-hydroxy-2-morpholin-4-ylethyl)indole-3-carbaldehyde
CID 169091237
1-(2-phenylsulfanylethyl)indole-3-carbaldehyde
CID 79227626
1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indole-3-carbaldehyde
CID 820162
1-[(4-chlorophenyl)methyl]indole-3-carbaldehyde
CID 872445
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]indole-3-carbaldehyde
CID 951768
1-[2-(4-methylphenyl)-2-oxoethyl]indole-3-carbaldehyde
CID 176509047

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]indole-3-carbaldehyde?
The IUPAC name of 1-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]indole-3-carbaldehyde (CID 82164226) is 1-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]indole-3-carbaldehyde.
What is the SMILES notation for 1-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]indole-3-carbaldehyde?
The canonical SMILES for 1-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]indole-3-carbaldehyde is O=Cc1cn(CN2CCN(CCO)CC2)c2ccccc12.
What is the InChIKey of 1-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]indole-3-carbaldehyde?
The InChIKey is LTPBFCCBKAVKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c20-10-9-17-5-7-18(8-6-17)13-19-11-14(12-21)15-3-1-2-4-16(15)19/h1-4,11-12,20H,5-10,13H2.
What are the key properties of 1-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]indole-3-carbaldehyde?
1-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]indole-3-carbaldehyde has a molecular weight of 287.36 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]indole-3-carbaldehyde is sourced from PubChem (CID 82164226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).