1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]propan-1-one

C30H30Cl2N2O2 — CID 10098209

IUPAC1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]propan-1-one
SMILESCn1c(-c2ccc(Cl)cc2)c(CCC(=O)N2CCC(O)(Cc3ccccc3)CC2)c2cc(Cl)ccc21
InChIInChI=1S/C30H30Cl2N2O2/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/h2-11,13,19,36H,12,14-18,20H2,1H3
InChIKeyLSFLBAZVXFXWKZ-UHFFFAOYSA-N
MW521.49 g/mol
LogP6.68
Rot. Bonds6

About 1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]propan-1-one

1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]propan-1-one (PubChem CID 10098209) has the molecular formula C30H30Cl2N2O2 and a molecular weight of 521.49 g/mol. Its IUPAC name is 1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]propan-1-one.

Molecular Properties

Compound Name1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]propan-1-one
PubChem CID10098209
Molecular FormulaC30H30Cl2N2O2
Molecular Weight521.49 g/mol
Exact Mass520.17
IUPAC Name1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]propan-1-one
SMILESCn1c(-c2ccc(Cl)cc2)c(CCC(=O)N2CCC(O)(Cc3ccccc3)CC2)c2cc(Cl)ccc21
InChIInChI=1S/C30H30Cl2N2O2/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/h2-11,13,19,36H,12,14-18,20H2,1H3
InChIKeyLSFLBAZVXFXWKZ-UHFFFAOYSA-N
XLogP6.68
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.49
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-Benzyl-4-hydroxy-piperidin-1-yl)-3-[5-chloro-2-(4-chloro-phenyl)-1-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl]-propan-1-one
CID 9871414
1-(4-Benzyl-4-hydroxy-piperidin-1-yl)-3-[5-chloro-1-methyl-2-(5-trifluoromethyl-pyridin-2-yl)-1H-indol-3-yl]-propan-1-one
CID 10053419
1-Benzyl-4-{3-[5-chloro-2-(4-chloro-phenyl)-1-methyl-1H-indol-3-yl]-propionyl}-piperazin-2-one
CID 18669080
1-(4-Benzyl-piperazin-1-yl)-3-[5-chloro-2-(4-chloro-phenyl)-1-methyl-1H-indol-3-yl]-propan-1-one
CID 18669091
1-{3-[2-(4-Chlorophenyl)-5-Ethenyl-1-Methyl-1H-Indol-3-yl]-1-Oxopropyl}-4-(Phenylmethyl)-4-Piperidinol
CID 44274153
1-{3-[5-Acetyl-2-(4-Chlorophenyl)-1-Methyl-1H-Indol-3-yl]-1-Oxopropyl}-4-(Phenylmethyl)-4-Piperidinol
CID 44274166
1-(4-Benzyl-4-hydroxy-piperidin-1-yl)-3-[5-chloro-1-methyl-2-(6-methyl-pyridin-3-yl)-1H-indol-3-yl]-propan-1-one
CID 44274207
1-(4-Benzyl-4-hydroxy-piperidin-1-yl)-3-[5-bromo-2-(4-chloro-phenyl)-1-methyl-1H-indol-3-yl]-propan-1-one
CID 44274253
1-(4-Benzyl-4-fluoro-piperidin-1-yl)-3-[5-chloro-2-(4-chloro-phenyl)-1-methyl-1H-indol-3-yl]-propan-1-one
CID 44334127
1-(4-Benzyl-4-hydroxy-piperidin-1-yl)-3-(5-chloro-1-methyl-2-pyridin-3-yl-1H-indol-3-yl)-propan-1-one
CID 44274544
3-[5-Chloro-2-(4-chloro-phenyl)-1-methyl-1H-indol-3-yl]-1-(4-cyclopropylmethyl-piperazin-1-yl)-propan-1-one
CID 44333607
N-(1-{3-[5-Chloro-2-(4-chloro-phenyl)-1-methyl-1H-indol-3-yl]-propionyl}-piperidin-4-yl)-N-phenyl-propionamide
CID 44333730

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]propan-1-one?
The IUPAC name of 1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]propan-1-one (CID 10098209) is 1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]propan-1-one.
What is the SMILES notation for 1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]propan-1-one?
The canonical SMILES for 1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]propan-1-one is Cn1c(-c2ccc(Cl)cc2)c(CCC(=O)N2CCC(O)(Cc3ccccc3)CC2)c2cc(Cl)ccc21.
What is the InChIKey of 1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]propan-1-one?
The InChIKey is LSFLBAZVXFXWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2N2O2/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/h2-11,13,19,36H,12,14-18,20H2,1H3.
What are the key properties of 1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]propan-1-one?
1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]propan-1-one has a molecular weight of 521.49 g/mol, XLogP of 6.68, 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-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]propan-1-one is sourced from PubChem (CID 10098209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).