3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbaldehyde

C23H26N2O — CID 140542086

IUPAC3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbaldehyde
SMILESCc1cccc(C)c1C1CCN(Cc2c(C=O)[nH]c3ccccc23)CC1
InChIInChI=1S/C23H26N2O/c1-16-6-5-7-17(2)23(16)18-10-12-25(13-11-18)14-20-19-8-3-4-9-21(19)24-22(20)15-26/h3-9,15,18,24H,10-14H2,1-2H3
InChIKeyGPXQRDMQQQZCBB-UHFFFAOYSA-N
MW346.47 g/mol
LogP4.98
Rot. Bonds4

About 3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbaldehyde

3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbaldehyde (PubChem CID 140542086) has the molecular formula C23H26N2O and a molecular weight of 346.47 g/mol. Its IUPAC name is 3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbaldehyde.

Molecular Properties

Compound Name3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbaldehyde
PubChem CID140542086
Molecular FormulaC23H26N2O
Molecular Weight346.47 g/mol
Exact Mass346.20
IUPAC Name3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbaldehyde
SMILESCc1cccc(C)c1C1CCN(Cc2c(C=O)[nH]c3ccccc23)CC1
InChIInChI=1S/C23H26N2O/c1-16-6-5-7-17(2)23(16)18-10-12-25(13-11-18)14-20-19-8-3-4-9-21(19)24-22(20)15-26/h3-9,15,18,24H,10-14H2,1-2H3
InChIKeyGPXQRDMQQQZCBB-UHFFFAOYSA-N
XLogP4.98
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-N,N-dimethyl-1H-indole-2-carboxamide
CID 11620349
7-azabicyclo[2.2.1]heptan-7-yl-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]methanone
CID 69076323
[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 69074674
1-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]piperidine-4-carboxamide
CID 69080494
4-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
CID 69076313
3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-2-(3-methoxyphenyl)-1H-indole
CID 11430193
[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone;hydrochloride
CID 69075153
[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 69074498
2-[4-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone;dihydrochloride
CID 69075676
5-chloro-3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-2-phenyl-1H-indole
CID 11453147
1-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]-N,N-diethylpiperidine-3-carboxamide
CID 69074966
3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-2-phenyl-1H-indole-6-carbonitrile
CID 11486935

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbaldehyde?
The IUPAC name of 3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbaldehyde (CID 140542086) is 3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbaldehyde.
What is the SMILES notation for 3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbaldehyde?
The canonical SMILES for 3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbaldehyde is Cc1cccc(C)c1C1CCN(Cc2c(C=O)[nH]c3ccccc23)CC1.
What is the InChIKey of 3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbaldehyde?
The InChIKey is GPXQRDMQQQZCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O/c1-16-6-5-7-17(2)23(16)18-10-12-25(13-11-18)14-20-19-8-3-4-9-21(19)24-22(20)15-26/h3-9,15,18,24H,10-14H2,1-2H3.
What are the key properties of 3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbaldehyde?
3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbaldehyde has a molecular weight of 346.47 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indole-2-carbaldehyde is sourced from PubChem (CID 140542086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).