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

C30H30ClFN2O2 — CID 70190343

IUPAC1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-2-(4-fluorophenyl)-1-methylindol-3-yl]propan-1-one
SMILESCn1c(-c2ccc(F)cc2)c(CCC(=O)N2CCC(O)(Cc3ccccc3)CC2)c2cc(Cl)ccc21
InChIInChI=1S/C30H30ClFN2O2/c1-33-27-13-9-23(31)19-26(27)25(29(33)22-7-10-24(32)11-8-22)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
InChIKeyZLFNWOVVTBCYOU-UHFFFAOYSA-N
MW505.03 g/mol
LogP6.17
Rot. Bonds6

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

1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-2-(4-fluorophenyl)-1-methylindol-3-yl]propan-1-one (PubChem CID 70190343) has the molecular formula C30H30ClFN2O2 and a molecular weight of 505.03 g/mol. Its IUPAC name is 1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-2-(4-fluorophenyl)-1-methylindol-3-yl]propan-1-one.

Molecular Properties

Compound Name1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-2-(4-fluorophenyl)-1-methylindol-3-yl]propan-1-one
PubChem CID70190343
Molecular FormulaC30H30ClFN2O2
Molecular Weight505.03 g/mol
Exact Mass504.20
IUPAC Name1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-2-(4-fluorophenyl)-1-methylindol-3-yl]propan-1-one
SMILESCn1c(-c2ccc(F)cc2)c(CCC(=O)N2CCC(O)(Cc3ccccc3)CC2)c2cc(Cl)ccc21
InChIInChI=1S/C30H30ClFN2O2/c1-33-27-13-9-23(31)19-26(27)25(29(33)22-7-10-24(32)11-8-22)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
InChIKeyZLFNWOVVTBCYOU-UHFFFAOYSA-N
XLogP6.17
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.03
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-2-(4-fluorophenyl)-1-methylindol-3-yl]propan-1-one?
The IUPAC name of 1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-2-(4-fluorophenyl)-1-methylindol-3-yl]propan-1-one (CID 70190343) is 1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-2-(4-fluorophenyl)-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-fluorophenyl)-1-methylindol-3-yl]propan-1-one?
The canonical SMILES for 1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-2-(4-fluorophenyl)-1-methylindol-3-yl]propan-1-one is Cn1c(-c2ccc(F)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-fluorophenyl)-1-methylindol-3-yl]propan-1-one?
The InChIKey is ZLFNWOVVTBCYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClFN2O2/c1-33-27-13-9-23(31)19-26(27)25(29(33)22-7-10-24(32)11-8-22)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-fluorophenyl)-1-methylindol-3-yl]propan-1-one?
1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-2-(4-fluorophenyl)-1-methylindol-3-yl]propan-1-one has a molecular weight of 505.03 g/mol, XLogP of 6.17, 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-fluorophenyl)-1-methylindol-3-yl]propan-1-one is sourced from PubChem (CID 70190343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).