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

C31H33F2NO — CID 58104061

IUPAC1-(1-benzyl-6-butyl-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)propan-1-one
SMILESCCCCc1ccc2c(C(=O)CCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIInChI=1S/C31H33F2NO/c1-4-5-9-22-12-15-25-28(19-22)34(20-24-10-7-6-8-11-24)31(21(2)3)30(25)29(35)17-14-23-13-16-26(32)27(33)18-23/h6-8,10-13,15-16,18-19,21H,4-5,9,14,17,20H2,1-3H3
InChIKeyJDRIWZFGQDZBTB-UHFFFAOYSA-N
MW473.61 g/mol
LogP8.25
Rot. Bonds10

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

1-(1-benzyl-6-butyl-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)propan-1-one (PubChem CID 58104061) has the molecular formula C31H33F2NO and a molecular weight of 473.61 g/mol. Its IUPAC name is 1-(1-benzyl-6-butyl-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-(1-benzyl-6-butyl-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)propan-1-one
PubChem CID58104061
Molecular FormulaC31H33F2NO
Molecular Weight473.61 g/mol
Exact Mass473.25
IUPAC Name1-(1-benzyl-6-butyl-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)propan-1-one
SMILESCCCCc1ccc2c(C(=O)CCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIInChI=1S/C31H33F2NO/c1-4-5-9-22-12-15-25-28(19-22)34(20-24-10-7-6-8-11-24)31(21(2)3)30(25)29(35)17-14-23-13-16-26(32)27(33)18-23/h6-8,10-13,15-16,18-19,21H,4-5,9,14,17,20H2,1-3H3
InChIKeyJDRIWZFGQDZBTB-UHFFFAOYSA-N
XLogP8.25
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.61
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-6-butyl-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)propan-1-one?
The IUPAC name of 1-(1-benzyl-6-butyl-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)propan-1-one (CID 58104061) is 1-(1-benzyl-6-butyl-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)propan-1-one.
What is the SMILES notation for 1-(1-benzyl-6-butyl-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)propan-1-one?
The canonical SMILES for 1-(1-benzyl-6-butyl-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)propan-1-one is CCCCc1ccc2c(C(=O)CCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1.
What is the InChIKey of 1-(1-benzyl-6-butyl-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)propan-1-one?
The InChIKey is JDRIWZFGQDZBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2NO/c1-4-5-9-22-12-15-25-28(19-22)34(20-24-10-7-6-8-11-24)31(21(2)3)30(25)29(35)17-14-23-13-16-26(32)27(33)18-23/h6-8,10-13,15-16,18-19,21H,4-5,9,14,17,20H2,1-3H3.
What are the key properties of 1-(1-benzyl-6-butyl-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)propan-1-one?
1-(1-benzyl-6-butyl-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)propan-1-one has a molecular weight of 473.61 g/mol, XLogP of 8.25, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-6-butyl-2-propan-2-ylindol-3-yl)-3-(3,4-difluorophenyl)propan-1-one is sourced from PubChem (CID 58104061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).