2-(3,6-dibenzyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-5-yl)acetaldehyde

C28H28N2O — CID 91136598

IUPAC2-(3,6-dibenzyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-5-yl)acetaldehyde
SMILESO=CCC1CN(Cc2ccccc2)CCc2c1n(Cc1ccccc1)c1ccccc21
InChIInChI=1S/C28H28N2O/c31-18-16-24-21-29(19-22-9-3-1-4-10-22)17-15-26-25-13-7-8-14-27(25)30(28(24)26)20-23-11-5-2-6-12-23/h1-14,18,24H,15-17,19-21H2
InChIKeyGPYSQVGKEARAJW-UHFFFAOYSA-N
MW408.55 g/mol
LogP5.42
Rot. Bonds6

About 2-(3,6-dibenzyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-5-yl)acetaldehyde

2-(3,6-dibenzyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-5-yl)acetaldehyde (PubChem CID 91136598) has the molecular formula C28H28N2O and a molecular weight of 408.55 g/mol. Its IUPAC name is 2-(3,6-dibenzyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-5-yl)acetaldehyde.

Molecular Properties

Compound Name2-(3,6-dibenzyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-5-yl)acetaldehyde
PubChem CID91136598
Molecular FormulaC28H28N2O
Molecular Weight408.55 g/mol
Exact Mass408.22
IUPAC Name2-(3,6-dibenzyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-5-yl)acetaldehyde
SMILESO=CCC1CN(Cc2ccccc2)CCc2c1n(Cc1ccccc1)c1ccccc21
InChIInChI=1S/C28H28N2O/c31-18-16-24-21-29(19-22-9-3-1-4-10-22)17-15-26-25-13-7-8-14-27(25)30(28(24)26)20-23-11-5-2-6-12-23/h1-14,18,24H,15-17,19-21H2
InChIKeyGPYSQVGKEARAJW-UHFFFAOYSA-N
XLogP5.42
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.55
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-(1,4-dibenzylpiperazin-2-yl)acetaldehyde
CID 22709781
17-benzyl-4-(2-cyclohexylacetyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-5,6-dione
CID 57395428
methyl 2-[(2R,3R,12bR)-12-benzyl-3-ethyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]acetate
CID 10916726
17-benzyl-4-(cyclohexanecarbonyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-5,6-dione
CID 57391998
1-benzyl-4-oxopiperidine-3-carbaldehyde
CID 88586790
(9-benzyl-1,2,3,4-tetrahydrocarbazol-1-yl) acetate
CID 67866847
9-[(4-methoxyphenyl)methyl]-1-prop-2-enyl-1,2,3,4-tetrahydrocarbazole
CID 102361610
methyl 9-benzyl-1-[2-(trimethylsilylmethyl)prop-2-enyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
CID 42604682
2-benzyl-5-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 141304369
(2R)-2-[(1S)-9-benzyl-1-propyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-2-phenylethanol
CID 57387254

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dibenzyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-5-yl)acetaldehyde?
The IUPAC name of 2-(3,6-dibenzyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-5-yl)acetaldehyde (CID 91136598) is 2-(3,6-dibenzyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-5-yl)acetaldehyde.
What is the SMILES notation for 2-(3,6-dibenzyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-5-yl)acetaldehyde?
The canonical SMILES for 2-(3,6-dibenzyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-5-yl)acetaldehyde is O=CCC1CN(Cc2ccccc2)CCc2c1n(Cc1ccccc1)c1ccccc21.
What is the InChIKey of 2-(3,6-dibenzyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-5-yl)acetaldehyde?
The InChIKey is GPYSQVGKEARAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O/c31-18-16-24-21-29(19-22-9-3-1-4-10-22)17-15-26-25-13-7-8-14-27(25)30(28(24)26)20-23-11-5-2-6-12-23/h1-14,18,24H,15-17,19-21H2.
What are the key properties of 2-(3,6-dibenzyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-5-yl)acetaldehyde?
2-(3,6-dibenzyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-5-yl)acetaldehyde has a molecular weight of 408.55 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dibenzyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-5-yl)acetaldehyde is sourced from PubChem (CID 91136598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).