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

C28H36N4O — CID 23202041

IUPAC1-(azepan-1-yl)-4-[4-(1H-indol-7-yl)piperazin-1-yl]-2-phenylbutan-1-one
SMILESO=C(C(CCN1CCN(c2cccc3cc[nH]c23)CC1)c1ccccc1)N1CCCCCC1
InChIInChI=1S/C28H36N4O/c33-28(32-16-6-1-2-7-17-32)25(23-9-4-3-5-10-23)14-18-30-19-21-31(22-20-30)26-12-8-11-24-13-15-29-27(24)26/h3-5,8-13,15,25,29H,1-2,6-7,14,16-22H2
InChIKeyIFXHXLQLYYOMMW-UHFFFAOYSA-N
MW444.62 g/mol
LogP4.87
Rot. Bonds6

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

1-(azepan-1-yl)-4-[4-(1H-indol-7-yl)piperazin-1-yl]-2-phenylbutan-1-one (PubChem CID 23202041) has the molecular formula C28H36N4O and a molecular weight of 444.62 g/mol. Its IUPAC name is 1-(azepan-1-yl)-4-[4-(1H-indol-7-yl)piperazin-1-yl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-4-[4-(1H-indol-7-yl)piperazin-1-yl]-2-phenylbutan-1-one
PubChem CID23202041
Molecular FormulaC28H36N4O
Molecular Weight444.62 g/mol
Exact Mass444.29
IUPAC Name1-(azepan-1-yl)-4-[4-(1H-indol-7-yl)piperazin-1-yl]-2-phenylbutan-1-one
SMILESO=C(C(CCN1CCN(c2cccc3cc[nH]c23)CC1)c1ccccc1)N1CCCCCC1
InChIInChI=1S/C28H36N4O/c33-28(32-16-6-1-2-7-17-32)25(23-9-4-3-5-10-23)14-18-30-19-21-31(22-20-30)26-12-8-11-24-13-15-29-27(24)26/h3-5,8-13,15,25,29H,1-2,6-7,14,16-22H2
InChIKeyIFXHXLQLYYOMMW-UHFFFAOYSA-N
XLogP4.87
TPSA42.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(8-azabicyclo[3.2.1]octan-8-yl)-4-[4-(1H-indol-4-yl)piperazin-1-yl]-2-phenylbutan-1-one
CID 57076352
4-(azepan-1-yl)-4-[4-(1H-indol-7-yl)piperazin-1-yl]-2-phenylbutanal
CID 57224565
1-cycloheptyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenylbutan-1-one
CID 15524030
1-(azocan-1-yl)-2-phenylpentan-1-one
CID 55354834
N-hydroxy-N-[2-[4-(1H-indol-7-yl)piperazine-1-carbonyl]hexyl]formamide
CID 22594056
3-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenyl-1-pyrrolidin-1-ylpropan-1-one
CID 18956031
1-cyclohexyl-4-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-phenylbutan-1-one;dihydrochloride
CID 22244113
1-(azepan-1-yl)-4-(9-methyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-2-yl)-2-phenylbutan-1-one
CID 22401186
4-[(4aR,9aS)-9-methyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-2-yl]-1-(azepan-1-yl)-2-phenylbutan-1-one
CID 22857192
(2S)-1-(azepan-1-yl)-4-[4-(3-methoxythiophen-2-yl)piperidin-1-yl]-2-phenylbutan-1-one
CID 57118187
(2S)-1-(azepan-1-yl)-4-[4-(3-methoxythiophen-2-yl)piperidin-1-yl]-2-phenylbutan-1-one;dihydrochloride
CID 67694658
2-[(4-bromophenyl)methyl]-8-(4-oxo-3-phenyl-4-piperidin-1-ylbutyl)-2,8-diazaspiro[4.5]decan-1-one
CID 59999216

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-4-[4-(1H-indol-7-yl)piperazin-1-yl]-2-phenylbutan-1-one?
The IUPAC name of 1-(azepan-1-yl)-4-[4-(1H-indol-7-yl)piperazin-1-yl]-2-phenylbutan-1-one (CID 23202041) is 1-(azepan-1-yl)-4-[4-(1H-indol-7-yl)piperazin-1-yl]-2-phenylbutan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-4-[4-(1H-indol-7-yl)piperazin-1-yl]-2-phenylbutan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-4-[4-(1H-indol-7-yl)piperazin-1-yl]-2-phenylbutan-1-one is O=C(C(CCN1CCN(c2cccc3cc[nH]c23)CC1)c1ccccc1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-4-[4-(1H-indol-7-yl)piperazin-1-yl]-2-phenylbutan-1-one?
The InChIKey is IFXHXLQLYYOMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O/c33-28(32-16-6-1-2-7-17-32)25(23-9-4-3-5-10-23)14-18-30-19-21-31(22-20-30)26-12-8-11-24-13-15-29-27(24)26/h3-5,8-13,15,25,29H,1-2,6-7,14,16-22H2.
What are the key properties of 1-(azepan-1-yl)-4-[4-(1H-indol-7-yl)piperazin-1-yl]-2-phenylbutan-1-one?
1-(azepan-1-yl)-4-[4-(1H-indol-7-yl)piperazin-1-yl]-2-phenylbutan-1-one has a molecular weight of 444.62 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-4-[4-(1H-indol-7-yl)piperazin-1-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 23202041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).