4-(azepan-1-yl)-4-[4-(1H-indol-7-yl)piperazin-1-yl]-2-phenylbutanal

C28H36N4O — CID 57224565

IUPAC4-(azepan-1-yl)-4-[4-(1H-indol-7-yl)piperazin-1-yl]-2-phenylbutanal
SMILESO=CC(CC(N1CCCCCC1)N1CCN(c2cccc3cc[nH]c23)CC1)c1ccccc1
InChIInChI=1S/C28H36N4O/c33-22-25(23-9-4-3-5-10-23)21-27(31-15-6-1-2-7-16-31)32-19-17-30(18-20-32)26-12-8-11-24-13-14-29-28(24)26/h3-5,8-14,22,25,27,29H,1-2,6-7,15-21H2
InChIKeyLHACNESBZWGMHB-UHFFFAOYSA-N
MW444.62 g/mol
LogP4.86
Rot. Bonds7

About 4-(azepan-1-yl)-4-[4-(1H-indol-7-yl)piperazin-1-yl]-2-phenylbutanal

4-(azepan-1-yl)-4-[4-(1H-indol-7-yl)piperazin-1-yl]-2-phenylbutanal (PubChem CID 57224565) has the molecular formula C28H36N4O and a molecular weight of 444.62 g/mol. Its IUPAC name is 4-(azepan-1-yl)-4-[4-(1H-indol-7-yl)piperazin-1-yl]-2-phenylbutanal.

Molecular Properties

Compound Name4-(azepan-1-yl)-4-[4-(1H-indol-7-yl)piperazin-1-yl]-2-phenylbutanal
PubChem CID57224565
Molecular FormulaC28H36N4O
Molecular Weight444.62 g/mol
Exact Mass444.29
IUPAC Name4-(azepan-1-yl)-4-[4-(1H-indol-7-yl)piperazin-1-yl]-2-phenylbutanal
SMILESO=CC(CC(N1CCCCCC1)N1CCN(c2cccc3cc[nH]c23)CC1)c1ccccc1
InChIInChI=1S/C28H36N4O/c33-22-25(23-9-4-3-5-10-23)21-27(31-15-6-1-2-7-16-31)32-19-17-30(18-20-32)26-12-8-11-24-13-14-29-28(24)26/h3-5,8-14,22,25,27,29H,1-2,6-7,15-21H2
InChIKeyLHACNESBZWGMHB-UHFFFAOYSA-N
XLogP4.86
TPSA42.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(azepan-1-yl)-4-[4-(1H-indol-7-yl)piperazin-1-yl]-2-phenylbutan-1-one
CID 23202041
CID 134907146
CID 134907146
N-hydroxy-N-[2-[4-(1H-indol-7-yl)piperazine-1-carbonyl]hexyl]formamide
CID 22594056
2-[4-(1H-indol-4-yl)piperazin-1-yl]-1-phenylethanamine
CID 18993057
[phenyl(piperidin-1-yl)methyl] formate;dihydrochloride
CID 174693585
N-(2-pyrrolidin-1-ylpropyl)-1H-indole-7-carboxamide
CID 79035908
1-(3-methyl-1-phenylbutyl)piperidine
CID 3056530
1-[(1S)-3-methyl-1-phenylbutyl]piperidine
CID 92967702
1-[2-(benzenesulfonyl)-1-naphthalen-1-yl-2-phenylethyl]piperidine
CID 44890527
4-(4-benzhydrylpiperazin-1-yl)-3-methylbenzaldehyde
CID 2052326
N-[(1R)-1-phenylethyl]-1-(2-piperidin-1-ylphenyl)methanimine
CID 10493884
3-phenyl-3-(2-piperidin-1-ylphenyl)propanamide
CID 140821391

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-4-[4-(1H-indol-7-yl)piperazin-1-yl]-2-phenylbutanal?
The IUPAC name of 4-(azepan-1-yl)-4-[4-(1H-indol-7-yl)piperazin-1-yl]-2-phenylbutanal (CID 57224565) is 4-(azepan-1-yl)-4-[4-(1H-indol-7-yl)piperazin-1-yl]-2-phenylbutanal.
What is the SMILES notation for 4-(azepan-1-yl)-4-[4-(1H-indol-7-yl)piperazin-1-yl]-2-phenylbutanal?
The canonical SMILES for 4-(azepan-1-yl)-4-[4-(1H-indol-7-yl)piperazin-1-yl]-2-phenylbutanal is O=CC(CC(N1CCCCCC1)N1CCN(c2cccc3cc[nH]c23)CC1)c1ccccc1.
What is the InChIKey of 4-(azepan-1-yl)-4-[4-(1H-indol-7-yl)piperazin-1-yl]-2-phenylbutanal?
The InChIKey is LHACNESBZWGMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O/c33-22-25(23-9-4-3-5-10-23)21-27(31-15-6-1-2-7-16-31)32-19-17-30(18-20-32)26-12-8-11-24-13-14-29-28(24)26/h3-5,8-14,22,25,27,29H,1-2,6-7,15-21H2.
What are the key properties of 4-(azepan-1-yl)-4-[4-(1H-indol-7-yl)piperazin-1-yl]-2-phenylbutanal?
4-(azepan-1-yl)-4-[4-(1H-indol-7-yl)piperazin-1-yl]-2-phenylbutanal has a molecular weight of 444.62 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-4-[4-(1H-indol-7-yl)piperazin-1-yl]-2-phenylbutanal is sourced from PubChem (CID 57224565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).