1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[(2R,3S)-5-chloro-2-(4-chlorophenyl)-1-methyl-2,3-dihydroindol-3-yl]propan-1-one

C30H32Cl2N2O2 — CID 10165078

IUPAC1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[(2R,3S)-5-chloro-2-(4-chlorophenyl)-1-methyl-2,3-dihydroindol-3-yl]propan-1-one
SMILESCN1c2ccc(Cl)cc2[C@H](CCC(=O)N2CCC(O)(Cc3ccccc3)CC2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C30H32Cl2N2O2/c1-33-27-13-11-24(32)19-26(27)25(29(33)22-7-9-23(31)10-8-22)12-14-28(35)34-17-15-30(36,16-18-34)20-21-5-3-2-4-6-21/h2-11,13,19,25,29,36H,12,14-18,20H2,1H3/t25-,29-/m0/s1
InChIKeyZGOWQGRXFHIEPS-SVEHJYQDSA-N
MW523.50 g/mol
LogP6.64
Rot. Bonds6

About 1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[(2R,3S)-5-chloro-2-(4-chlorophenyl)-1-methyl-2,3-dihydroindol-3-yl]propan-1-one

1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[(2R,3S)-5-chloro-2-(4-chlorophenyl)-1-methyl-2,3-dihydroindol-3-yl]propan-1-one (PubChem CID 10165078) has the molecular formula C30H32Cl2N2O2 and a molecular weight of 523.50 g/mol. Its IUPAC name is 1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[(2R,3S)-5-chloro-2-(4-chlorophenyl)-1-methyl-2,3-dihydroindol-3-yl]propan-1-one.

Molecular Properties

Compound Name1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[(2R,3S)-5-chloro-2-(4-chlorophenyl)-1-methyl-2,3-dihydroindol-3-yl]propan-1-one
PubChem CID10165078
Molecular FormulaC30H32Cl2N2O2
Molecular Weight523.50 g/mol
Exact Mass522.18
IUPAC Name1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[(2R,3S)-5-chloro-2-(4-chlorophenyl)-1-methyl-2,3-dihydroindol-3-yl]propan-1-one
SMILESCN1c2ccc(Cl)cc2[C@H](CCC(=O)N2CCC(O)(Cc3ccccc3)CC2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C30H32Cl2N2O2/c1-33-27-13-11-24(32)19-26(27)25(29(33)22-7-9-23(31)10-8-22)12-14-28(35)34-17-15-30(36,16-18-34)20-21-5-3-2-4-6-21/h2-11,13,19,25,29,36H,12,14-18,20H2,1H3/t25-,29-/m0/s1
InChIKeyZGOWQGRXFHIEPS-SVEHJYQDSA-N
XLogP6.64
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.50
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[(2R,3S)-5-chloro-2-(4-chlorophenyl)-1-methyl-2,3-dihydroindol-3-yl]propan-1-one with MolForge

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Related Compounds

1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]oxyethanone
CID 25009091
2-[5-[2-(4-benzyl-4-hydroxypiperidin-1-yl)-2-oxoethyl]-1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)-2-oxo-1,3-diazinan-5-yl]acetic acid
CID 20601233
1-(4-benzyl-4-hydroxypiperidin-1-yl)-2-[[1-(4-chlorophenyl)sulfonylpiperidin-2-yl]methoxy]ethanone
CID 25010342
3-(3-chlorophenyl)-1-(4-hydroxy-4-propylpiperidin-1-yl)-2,2-dimethylpropan-1-one
CID 126801904
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 757895
(3R,4S)-4-benzyl-3-hydroxy-1-[3-(1-methylcyclopropyl)propanoyl]piperidine-4-carboxylic acid
CID 135118739
(3R)-1-[4-hydroxy-4-[(3-methylphenyl)methyl]piperidin-1-yl]-3-phenylbutan-1-one
CID 174969427
4-(4-chlorophenyl)-2-oxo-3-propyl-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid
CID 175653616
(3R,4S)-3-hydroxy-1-(3-phenylpropanoyl)-4-propylpiperidine-4-carboxylic acid
CID 135088400
1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-phenylpropan-1-one
CID 155991385
(3R)-3-benzyl-1-methyl-3-[3-(1,4-oxazepan-4-yl)-3-oxopropyl]indol-2-one
CID 95528086
4-benzyl-1-phenylpiperidin-4-ol
CID 106820760

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[(2R,3S)-5-chloro-2-(4-chlorophenyl)-1-methyl-2,3-dihydroindol-3-yl]propan-1-one?
The IUPAC name of 1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[(2R,3S)-5-chloro-2-(4-chlorophenyl)-1-methyl-2,3-dihydroindol-3-yl]propan-1-one (CID 10165078) is 1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[(2R,3S)-5-chloro-2-(4-chlorophenyl)-1-methyl-2,3-dihydroindol-3-yl]propan-1-one.
What is the SMILES notation for 1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[(2R,3S)-5-chloro-2-(4-chlorophenyl)-1-methyl-2,3-dihydroindol-3-yl]propan-1-one?
The canonical SMILES for 1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[(2R,3S)-5-chloro-2-(4-chlorophenyl)-1-methyl-2,3-dihydroindol-3-yl]propan-1-one is CN1c2ccc(Cl)cc2[C@H](CCC(=O)N2CCC(O)(Cc3ccccc3)CC2)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[(2R,3S)-5-chloro-2-(4-chlorophenyl)-1-methyl-2,3-dihydroindol-3-yl]propan-1-one?
The InChIKey is ZGOWQGRXFHIEPS-SVEHJYQDSA-N. The full InChI is InChI=1S/C30H32Cl2N2O2/c1-33-27-13-11-24(32)19-26(27)25(29(33)22-7-9-23(31)10-8-22)12-14-28(35)34-17-15-30(36,16-18-34)20-21-5-3-2-4-6-21/h2-11,13,19,25,29,36H,12,14-18,20H2,1H3/t25-,29-/m0/s1.
What are the key properties of 1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[(2R,3S)-5-chloro-2-(4-chlorophenyl)-1-methyl-2,3-dihydroindol-3-yl]propan-1-one?
1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[(2R,3S)-5-chloro-2-(4-chlorophenyl)-1-methyl-2,3-dihydroindol-3-yl]propan-1-one has a molecular weight of 523.50 g/mol, XLogP of 6.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[(2R,3S)-5-chloro-2-(4-chlorophenyl)-1-methyl-2,3-dihydroindol-3-yl]propan-1-one is sourced from PubChem (CID 10165078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).