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

C30H32F2N2O — CID 58104072

IUPAC1-[1-benzyl-6-[(dimethylamino)methyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one
SMILESCC(C)c1c(C(=O)CCc2ccc(F)c(F)c2)c2ccc(CN(C)C)cc2n1Cc1ccccc1
InChIInChI=1S/C30H32F2N2O/c1-20(2)30-29(28(35)15-12-21-11-14-25(31)26(32)16-21)24-13-10-23(18-33(3)4)17-27(24)34(30)19-22-8-6-5-7-9-22/h5-11,13-14,16-17,20H,12,15,18-19H2,1-4H3
InChIKeyOIFCLFLKBJKYRZ-UHFFFAOYSA-N
MW474.60 g/mol
LogP6.97
Rot. Bonds9

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

1-[1-benzyl-6-[(dimethylamino)methyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one (PubChem CID 58104072) has the molecular formula C30H32F2N2O and a molecular weight of 474.60 g/mol. Its IUPAC name is 1-[1-benzyl-6-[(dimethylamino)methyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[1-benzyl-6-[(dimethylamino)methyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one
PubChem CID58104072
Molecular FormulaC30H32F2N2O
Molecular Weight474.60 g/mol
Exact Mass474.25
IUPAC Name1-[1-benzyl-6-[(dimethylamino)methyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one
SMILESCC(C)c1c(C(=O)CCc2ccc(F)c(F)c2)c2ccc(CN(C)C)cc2n1Cc1ccccc1
InChIInChI=1S/C30H32F2N2O/c1-20(2)30-29(28(35)15-12-21-11-14-25(31)26(32)16-21)24-13-10-23(18-33(3)4)17-27(24)34(30)19-22-8-6-5-7-9-22/h5-11,13-14,16-17,20H,12,15,18-19H2,1-4H3
InChIKeyOIFCLFLKBJKYRZ-UHFFFAOYSA-N
XLogP6.97
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-benzyl-6-[(dimethylamino)methyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one?
The IUPAC name of 1-[1-benzyl-6-[(dimethylamino)methyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one (CID 58104072) is 1-[1-benzyl-6-[(dimethylamino)methyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one.
What is the SMILES notation for 1-[1-benzyl-6-[(dimethylamino)methyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one?
The canonical SMILES for 1-[1-benzyl-6-[(dimethylamino)methyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one is CC(C)c1c(C(=O)CCc2ccc(F)c(F)c2)c2ccc(CN(C)C)cc2n1Cc1ccccc1.
What is the InChIKey of 1-[1-benzyl-6-[(dimethylamino)methyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one?
The InChIKey is OIFCLFLKBJKYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N2O/c1-20(2)30-29(28(35)15-12-21-11-14-25(31)26(32)16-21)24-13-10-23(18-33(3)4)17-27(24)34(30)19-22-8-6-5-7-9-22/h5-11,13-14,16-17,20H,12,15,18-19H2,1-4H3.
What are the key properties of 1-[1-benzyl-6-[(dimethylamino)methyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one?
1-[1-benzyl-6-[(dimethylamino)methyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one has a molecular weight of 474.60 g/mol, XLogP of 6.97, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzyl-6-[(dimethylamino)methyl]-2-propan-2-ylindol-3-yl]-3-(3,4-difluorophenyl)propan-1-one is sourced from PubChem (CID 58104072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).