1-(3-benzyl-2-ethyl-6-hydroxyindol-1-yl)-3-(3,4-difluorophenyl)propan-1-one

C26H23F2NO2 — CID 58507512

IUPAC1-(3-benzyl-2-ethyl-6-hydroxyindol-1-yl)-3-(3,4-difluorophenyl)propan-1-one
SMILESCCc1c(Cc2ccccc2)c2ccc(O)cc2n1C(=O)CCc1ccc(F)c(F)c1
InChIInChI=1S/C26H23F2NO2/c1-2-24-21(14-17-6-4-3-5-7-17)20-11-10-19(30)16-25(20)29(24)26(31)13-9-18-8-12-22(27)23(28)15-18/h3-8,10-12,15-16,30H,2,9,13-14H2,1H3
InChIKeyTXMDEBXRBMEPEH-UHFFFAOYSA-N
MW419.47 g/mol
LogP6.05
Rot. Bonds6

About 1-(3-benzyl-2-ethyl-6-hydroxyindol-1-yl)-3-(3,4-difluorophenyl)propan-1-one

1-(3-benzyl-2-ethyl-6-hydroxyindol-1-yl)-3-(3,4-difluorophenyl)propan-1-one (PubChem CID 58507512) has the molecular formula C26H23F2NO2 and a molecular weight of 419.47 g/mol. Its IUPAC name is 1-(3-benzyl-2-ethyl-6-hydroxyindol-1-yl)-3-(3,4-difluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-(3-benzyl-2-ethyl-6-hydroxyindol-1-yl)-3-(3,4-difluorophenyl)propan-1-one
PubChem CID58507512
Molecular FormulaC26H23F2NO2
Molecular Weight419.47 g/mol
Exact Mass419.17
IUPAC Name1-(3-benzyl-2-ethyl-6-hydroxyindol-1-yl)-3-(3,4-difluorophenyl)propan-1-one
SMILESCCc1c(Cc2ccccc2)c2ccc(O)cc2n1C(=O)CCc1ccc(F)c(F)c1
InChIInChI=1S/C26H23F2NO2/c1-2-24-21(14-17-6-4-3-5-7-17)20-11-10-19(30)16-25(20)29(24)26(31)13-9-18-8-12-22(27)23(28)15-18/h3-8,10-12,15-16,30H,2,9,13-14H2,1H3
InChIKeyTXMDEBXRBMEPEH-UHFFFAOYSA-N
XLogP6.05
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.47
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-benzyl-2-ethyl-6-hydroxyindol-1-yl)-3-(3,4-difluorophenyl)propan-1-one?
The IUPAC name of 1-(3-benzyl-2-ethyl-6-hydroxyindol-1-yl)-3-(3,4-difluorophenyl)propan-1-one (CID 58507512) is 1-(3-benzyl-2-ethyl-6-hydroxyindol-1-yl)-3-(3,4-difluorophenyl)propan-1-one.
What is the SMILES notation for 1-(3-benzyl-2-ethyl-6-hydroxyindol-1-yl)-3-(3,4-difluorophenyl)propan-1-one?
The canonical SMILES for 1-(3-benzyl-2-ethyl-6-hydroxyindol-1-yl)-3-(3,4-difluorophenyl)propan-1-one is CCc1c(Cc2ccccc2)c2ccc(O)cc2n1C(=O)CCc1ccc(F)c(F)c1.
What is the InChIKey of 1-(3-benzyl-2-ethyl-6-hydroxyindol-1-yl)-3-(3,4-difluorophenyl)propan-1-one?
The InChIKey is TXMDEBXRBMEPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2NO2/c1-2-24-21(14-17-6-4-3-5-7-17)20-11-10-19(30)16-25(20)29(24)26(31)13-9-18-8-12-22(27)23(28)15-18/h3-8,10-12,15-16,30H,2,9,13-14H2,1H3.
What are the key properties of 1-(3-benzyl-2-ethyl-6-hydroxyindol-1-yl)-3-(3,4-difluorophenyl)propan-1-one?
1-(3-benzyl-2-ethyl-6-hydroxyindol-1-yl)-3-(3,4-difluorophenyl)propan-1-one has a molecular weight of 419.47 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzyl-2-ethyl-6-hydroxyindol-1-yl)-3-(3,4-difluorophenyl)propan-1-one is sourced from PubChem (CID 58507512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).