1-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-[4-[4-[2-(1H-indol-3-yl)-2-oxoethyl]benzoyl]phenyl]ethanone

C36H32N2O4 — CID 148550986

IUPAC1-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-[4-[4-[2-(1H-indol-3-yl)-2-oxoethyl]benzoyl]phenyl]ethanone
SMILESO=C(Cc1ccc(C(=O)c2ccc(CC(=O)c3c[nH]c4ccccc34)cc2)cc1)c1ccc(N2CCC(O)CC2)cc1
InChIInChI=1S/C36H32N2O4/c39-30-17-19-38(20-18-30)29-15-13-26(14-16-29)34(40)21-24-5-9-27(10-6-24)36(42)28-11-7-25(8-12-28)22-35(41)32-23-37-33-4-2-1-3-31(32)33/h1-16,23,30,37,39H,17-22H2
InChIKeyMTDJUROIKPBEGT-UHFFFAOYSA-N
MW556.66 g/mol
LogP6.21
Rot. Bonds9

About 1-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-[4-[4-[2-(1H-indol-3-yl)-2-oxoethyl]benzoyl]phenyl]ethanone

1-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-[4-[4-[2-(1H-indol-3-yl)-2-oxoethyl]benzoyl]phenyl]ethanone (PubChem CID 148550986) has the molecular formula C36H32N2O4 and a molecular weight of 556.66 g/mol. Its IUPAC name is 1-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-[4-[4-[2-(1H-indol-3-yl)-2-oxoethyl]benzoyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-[4-[4-[2-(1H-indol-3-yl)-2-oxoethyl]benzoyl]phenyl]ethanone
PubChem CID148550986
Molecular FormulaC36H32N2O4
Molecular Weight556.66 g/mol
Exact Mass556.24
IUPAC Name1-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-[4-[4-[2-(1H-indol-3-yl)-2-oxoethyl]benzoyl]phenyl]ethanone
SMILESO=C(Cc1ccc(C(=O)c2ccc(CC(=O)c3c[nH]c4ccccc34)cc2)cc1)c1ccc(N2CCC(O)CC2)cc1
InChIInChI=1S/C36H32N2O4/c39-30-17-19-38(20-18-30)29-15-13-26(14-16-29)34(40)21-24-5-9-27(10-6-24)36(42)28-11-7-25(8-12-28)22-35(41)32-23-37-33-4-2-1-3-31(32)33/h1-16,23,30,37,39H,17-22H2
InChIKeyMTDJUROIKPBEGT-UHFFFAOYSA-N
XLogP6.21
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.66
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-[4-[4-[2-(1H-indol-3-yl)-2-oxoethyl]benzoyl]phenyl]ethanone with MolForge

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Related Compounds

[4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]phenyl]-(1H-indol-3-yl)methanone
CID 139758725
2-(4-fluorophenyl)-1-(1H-indol-3-yl)ethanone
CID 43339236
1-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-[4-[4-[2-oxo-2-(1H-pyrrol-3-yl)ethyl]anilino]phenyl]ethanone
CID 152957674
2-[4-[4-[2-(1-ethylpyrrol-2-yl)-2-oxoethyl]benzoyl]phenyl]-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanone
CID 159067791
2-[4-(4-fluorophenyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone
CID 913234
4-[[2-(1H-indol-3-yl)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123107005
2-(3,4-dichlorophenyl)-1-(1H-indol-3-yl)ethanone
CID 63490590
2-[4-[2-fluoro-4-[2-(4-methyl-1H-pyrrol-3-yl)-2-oxoethyl]anilino]phenyl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone
CID 158895026
2-(4-morpholin-4-ylphenyl)-1-phenylethanone
CID 22052973
bis[4-[2-(1H-indol-3-yl)ethyl]phenyl]methanone
CID 91093763
1-(4-morpholin-4-ylphenyl)-2-[4-[4-[2-oxo-2-(1H-pyrazol-4-yl)ethyl]benzoyl]phenyl]ethanone
CID 149018348
(2S)-2-(4-hydroxypiperidin-1-yl)-1-(1H-indol-3-yl)propan-1-one
CID 34134673

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-[4-[4-[2-(1H-indol-3-yl)-2-oxoethyl]benzoyl]phenyl]ethanone?
The IUPAC name of 1-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-[4-[4-[2-(1H-indol-3-yl)-2-oxoethyl]benzoyl]phenyl]ethanone (CID 148550986) is 1-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-[4-[4-[2-(1H-indol-3-yl)-2-oxoethyl]benzoyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-[4-[4-[2-(1H-indol-3-yl)-2-oxoethyl]benzoyl]phenyl]ethanone?
The canonical SMILES for 1-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-[4-[4-[2-(1H-indol-3-yl)-2-oxoethyl]benzoyl]phenyl]ethanone is O=C(Cc1ccc(C(=O)c2ccc(CC(=O)c3c[nH]c4ccccc34)cc2)cc1)c1ccc(N2CCC(O)CC2)cc1.
What is the InChIKey of 1-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-[4-[4-[2-(1H-indol-3-yl)-2-oxoethyl]benzoyl]phenyl]ethanone?
The InChIKey is MTDJUROIKPBEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N2O4/c39-30-17-19-38(20-18-30)29-15-13-26(14-16-29)34(40)21-24-5-9-27(10-6-24)36(42)28-11-7-25(8-12-28)22-35(41)32-23-37-33-4-2-1-3-31(32)33/h1-16,23,30,37,39H,17-22H2.
What are the key properties of 1-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-[4-[4-[2-(1H-indol-3-yl)-2-oxoethyl]benzoyl]phenyl]ethanone?
1-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-[4-[4-[2-(1H-indol-3-yl)-2-oxoethyl]benzoyl]phenyl]ethanone has a molecular weight of 556.66 g/mol, XLogP of 6.21, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-[4-[4-[2-(1H-indol-3-yl)-2-oxoethyl]benzoyl]phenyl]ethanone is sourced from PubChem (CID 148550986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).