1-[1-benzyl-6-(3-methylbutyl)-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one

C32H35F2NO — CID 58104053

IUPAC1-[1-benzyl-6-(3-methylbutyl)-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one
SMILESCC(C)CCc1ccc2c(C(=O)CCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIInChI=1S/C32H35F2NO/c1-21(2)10-11-24-12-15-26-29(19-24)35(20-25-8-6-5-7-9-25)32(22(3)4)31(26)30(36)17-14-23-13-16-27(33)28(34)18-23/h5-9,12-13,15-16,18-19,21-22H,10-11,14,17,20H2,1-4H3
InChIKeyGEYMEUJKEHGBQW-UHFFFAOYSA-N
MW487.63 g/mol
LogP8.50
Rot. Bonds10

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

1-[1-benzyl-6-(3-methylbutyl)-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one (PubChem CID 58104053) has the molecular formula C32H35F2NO and a molecular weight of 487.63 g/mol. Its IUPAC name is 1-[1-benzyl-6-(3-methylbutyl)-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[1-benzyl-6-(3-methylbutyl)-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one
PubChem CID58104053
Molecular FormulaC32H35F2NO
Molecular Weight487.63 g/mol
Exact Mass487.27
IUPAC Name1-[1-benzyl-6-(3-methylbutyl)-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one
SMILESCC(C)CCc1ccc2c(C(=O)CCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1
InChIInChI=1S/C32H35F2NO/c1-21(2)10-11-24-12-15-26-29(19-24)35(20-25-8-6-5-7-9-25)32(22(3)4)31(26)30(36)17-14-23-13-16-27(33)28(34)18-23/h5-9,12-13,15-16,18-19,21-22H,10-11,14,17,20H2,1-4H3
InChIKeyGEYMEUJKEHGBQW-UHFFFAOYSA-N
XLogP8.50
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.63
LogP ≤ 58.50
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-(3-methylbutyl)-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one?
The IUPAC name of 1-[1-benzyl-6-(3-methylbutyl)-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one (CID 58104053) is 1-[1-benzyl-6-(3-methylbutyl)-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one.
What is the SMILES notation for 1-[1-benzyl-6-(3-methylbutyl)-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one?
The canonical SMILES for 1-[1-benzyl-6-(3-methylbutyl)-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one is CC(C)CCc1ccc2c(C(=O)CCc3ccc(F)c(F)c3)c(C(C)C)n(Cc3ccccc3)c2c1.
What is the InChIKey of 1-[1-benzyl-6-(3-methylbutyl)-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one?
The InChIKey is GEYMEUJKEHGBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F2NO/c1-21(2)10-11-24-12-15-26-29(19-24)35(20-25-8-6-5-7-9-25)32(22(3)4)31(26)30(36)17-14-23-13-16-27(33)28(34)18-23/h5-9,12-13,15-16,18-19,21-22H,10-11,14,17,20H2,1-4H3.
What are the key properties of 1-[1-benzyl-6-(3-methylbutyl)-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one?
1-[1-benzyl-6-(3-methylbutyl)-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one has a molecular weight of 487.63 g/mol, XLogP of 8.50, 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-(3-methylbutyl)-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one is sourced from PubChem (CID 58104053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).