1-(1-benzyl-6-butoxy-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)propan-1-one

C31H33F2NO2 — CID 58104127

IUPAC1-(1-benzyl-6-butoxy-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)propan-1-one
SMILESCCCCOc1ccc2c(C(=O)CCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIInChI=1S/C31H33F2NO2/c1-4-5-17-36-24-13-14-25-28(19-24)34(20-23-9-7-6-8-10-23)31(21(2)3)30(25)29(35)16-12-22-11-15-26(32)27(33)18-22/h6-11,13-15,18-19,21H,4-5,12,16-17,20H2,1-3H3
InChIKeyYOCCAPVCVMFCGC-UHFFFAOYSA-N
MW489.61 g/mol
LogP8.09
Rot. Bonds11

About 1-(1-benzyl-6-butoxy-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)propan-1-one

1-(1-benzyl-6-butoxy-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)propan-1-one (PubChem CID 58104127) has the molecular formula C31H33F2NO2 and a molecular weight of 489.61 g/mol. Its IUPAC name is 1-(1-benzyl-6-butoxy-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-(1-benzyl-6-butoxy-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)propan-1-one
PubChem CID58104127
Molecular FormulaC31H33F2NO2
Molecular Weight489.61 g/mol
Exact Mass489.25
IUPAC Name1-(1-benzyl-6-butoxy-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)propan-1-one
SMILESCCCCOc1ccc2c(C(=O)CCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIInChI=1S/C31H33F2NO2/c1-4-5-17-36-24-13-14-25-28(19-24)34(20-23-9-7-6-8-10-23)31(21(2)3)30(25)29(35)16-12-22-11-15-26(32)27(33)18-22/h6-11,13-15,18-19,21H,4-5,12,16-17,20H2,1-3H3
InChIKeyYOCCAPVCVMFCGC-UHFFFAOYSA-N
XLogP8.09
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.61
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-6-butoxy-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)propan-1-one?
The IUPAC name of 1-(1-benzyl-6-butoxy-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)propan-1-one (CID 58104127) is 1-(1-benzyl-6-butoxy-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)propan-1-one.
What is the SMILES notation for 1-(1-benzyl-6-butoxy-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)propan-1-one?
The canonical SMILES for 1-(1-benzyl-6-butoxy-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)propan-1-one is CCCCOc1ccc2c(C(=O)CCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1.
What is the InChIKey of 1-(1-benzyl-6-butoxy-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)propan-1-one?
The InChIKey is YOCCAPVCVMFCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2NO2/c1-4-5-17-36-24-13-14-25-28(19-24)34(20-23-9-7-6-8-10-23)31(21(2)3)30(25)29(35)16-12-22-11-15-26(32)27(33)18-22/h6-11,13-15,18-19,21H,4-5,12,16-17,20H2,1-3H3.
What are the key properties of 1-(1-benzyl-6-butoxy-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)propan-1-one?
1-(1-benzyl-6-butoxy-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)propan-1-one has a molecular weight of 489.61 g/mol, XLogP of 8.09, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-6-butoxy-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)propan-1-one is sourced from PubChem (CID 58104127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).