(2S)-1-(8-azabicyclo[3.2.1]octan-8-yl)-4-[4-(1H-indol-4-yl)piperazin-1-yl]-2-phenylbutan-1-one

C29H36N4O — CID 57076352

IUPAC(2S)-1-(8-azabicyclo[3.2.1]octan-8-yl)-4-[4-(1H-indol-4-yl)piperazin-1-yl]-2-phenylbutan-1-one
SMILESO=C([C@@H](CCN1CCN(c2cccc3[nH]ccc23)CC1)c1ccccc1)N1C2CCCC1CC2
InChIInChI=1S/C29H36N4O/c34-29(33-23-8-4-9-24(33)13-12-23)25(22-6-2-1-3-7-22)15-17-31-18-20-32(21-19-31)28-11-5-10-27-26(28)14-16-30-27/h1-3,5-7,10-11,14,16,23-25,30H,4,8-9,12-13,15,17-21H2/t23?,24?,25-/m0/s1
InChIKeyRHIVSQKIQSHEEO-STEQJIOHSA-N
MW456.63 g/mol
LogP5.01
Rot. Bonds6

About (2S)-1-(8-azabicyclo[3.2.1]octan-8-yl)-4-[4-(1H-indol-4-yl)piperazin-1-yl]-2-phenylbutan-1-one

(2S)-1-(8-azabicyclo[3.2.1]octan-8-yl)-4-[4-(1H-indol-4-yl)piperazin-1-yl]-2-phenylbutan-1-one (PubChem CID 57076352) has the molecular formula C29H36N4O and a molecular weight of 456.63 g/mol. Its IUPAC name is (2S)-1-(8-azabicyclo[3.2.1]octan-8-yl)-4-[4-(1H-indol-4-yl)piperazin-1-yl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-(8-azabicyclo[3.2.1]octan-8-yl)-4-[4-(1H-indol-4-yl)piperazin-1-yl]-2-phenylbutan-1-one
PubChem CID57076352
Molecular FormulaC29H36N4O
Molecular Weight456.63 g/mol
Exact Mass456.29
IUPAC Name(2S)-1-(8-azabicyclo[3.2.1]octan-8-yl)-4-[4-(1H-indol-4-yl)piperazin-1-yl]-2-phenylbutan-1-one
SMILESO=C([C@@H](CCN1CCN(c2cccc3[nH]ccc23)CC1)c1ccccc1)N1C2CCCC1CC2
InChIInChI=1S/C29H36N4O/c34-29(33-23-8-4-9-24(33)13-12-23)25(22-6-2-1-3-7-22)15-17-31-18-20-32(21-19-31)28-11-5-10-27-26(28)14-16-30-27/h1-3,5-7,10-11,14,16,23-25,30H,4,8-9,12-13,15,17-21H2/t23?,24?,25-/m0/s1
InChIKeyRHIVSQKIQSHEEO-STEQJIOHSA-N
XLogP5.01
TPSA42.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-1-(8-azabicyclo[3.2.1]octan-8-yl)-4-[4-(1H-indol-4-yl)piperazin-1-yl]-2-phenylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-1-(8-azabicyclo[3.2.1]octan-8-yl)-4-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-phenylbutan-1-one
CID 22870578
1-(azepan-1-yl)-4-[4-(1H-indol-7-yl)piperazin-1-yl]-2-phenylbutan-1-one
CID 23202041
1-cyclohexyl-4-[4-(1H-indol-4-yl)piperazin-1-yl]-2-[2-(trifluoromethoxy)phenyl]butan-1-one
CID 10369190
N-(cyclohexanecarbonyl)-N-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]cyclohexanecarboxamide;dihydrochloride
CID 70123294
2-[4-(1H-indol-4-yl)piperazin-1-yl]-1-phenylethanamine
CID 18993057
1-cycloheptyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenylbutan-1-one
CID 15524030
N-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]pyridin-2-amine
CID 19694155
1-cyclohexyl-4-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-phenylbutan-1-one;dihydrochloride
CID 22244113
cyclohexyl-[2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-2,3-dihydroindol-1-yl]methanone
CID 10181887
4-[4-[4-(2,6-dimethylphenyl)sulfanylbutyl]piperazin-1-yl]-1H-indole
CID 10200617
2,2,2-trichloro-1-[4-(1H-indol-4-yl)piperazin-1-yl]ethanone
CID 126740582
1-[4-(1H-indol-4-yl)piperazin-1-yl]propan-1-one
CID 139990891

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(8-azabicyclo[3.2.1]octan-8-yl)-4-[4-(1H-indol-4-yl)piperazin-1-yl]-2-phenylbutan-1-one?
The IUPAC name of (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) is (2S)-1-(8-azabicyclo[3.2.1]octan-8-yl)-4-[4-(1H-indol-4-yl)piperazin-1-yl]-2-phenylbutan-1-one.
What is the SMILES notation for (2S)-1-(8-azabicyclo[3.2.1]octan-8-yl)-4-[4-(1H-indol-4-yl)piperazin-1-yl]-2-phenylbutan-1-one?
The canonical SMILES for (2S)-1-(8-azabicyclo[3.2.1]octan-8-yl)-4-[4-(1H-indol-4-yl)piperazin-1-yl]-2-phenylbutan-1-one is O=C([C@@H](CCN1CCN(c2cccc3[nH]ccc23)CC1)c1ccccc1)N1C2CCCC1CC2.
What is the InChIKey of (2S)-1-(8-azabicyclo[3.2.1]octan-8-yl)-4-[4-(1H-indol-4-yl)piperazin-1-yl]-2-phenylbutan-1-one?
The InChIKey is RHIVSQKIQSHEEO-STEQJIOHSA-N. The full InChI is InChI=1S/C29H36N4O/c34-29(33-23-8-4-9-24(33)13-12-23)25(22-6-2-1-3-7-22)15-17-31-18-20-32(21-19-31)28-11-5-10-27-26(28)14-16-30-27/h1-3,5-7,10-11,14,16,23-25,30H,4,8-9,12-13,15,17-21H2/t23?,24?,25-/m0/s1.
What are the key properties of (2S)-1-(8-azabicyclo[3.2.1]octan-8-yl)-4-[4-(1H-indol-4-yl)piperazin-1-yl]-2-phenylbutan-1-one?
(2S)-1-(8-azabicyclo[3.2.1]octan-8-yl)-4-[4-(1H-indol-4-yl)piperazin-1-yl]-2-phenylbutan-1-one has a molecular weight of 456.63 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(8-azabicyclo[3.2.1]octan-8-yl)-4-[4-(1H-indol-4-yl)piperazin-1-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 57076352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).