3-bromo-N-[1-(3,4-difluorophenyl)ethyl]-N,1-dimethylindole-2-carboxamide

C19H17BrF2N2O — CID 55665914

IUPAC3-bromo-N-[1-(3,4-difluorophenyl)ethyl]-N,1-dimethylindole-2-carboxamide
SMILESCC(c1ccc(F)c(F)c1)N(C)C(=O)c1c(Br)c2ccccc2n1C
InChIInChI=1S/C19H17BrF2N2O/c1-11(12-8-9-14(21)15(22)10-12)23(2)19(25)18-17(20)13-6-4-5-7-16(13)24(18)3/h4-11H,1-3H3
InChIKeyDOFVQNIUZAUOPI-UHFFFAOYSA-N
MW407.26 g/mol
LogP5.05
Rot. Bonds3

About 3-bromo-N-[1-(3,4-difluorophenyl)ethyl]-N,1-dimethylindole-2-carboxamide

3-bromo-N-[1-(3,4-difluorophenyl)ethyl]-N,1-dimethylindole-2-carboxamide (PubChem CID 55665914) has the molecular formula C19H17BrF2N2O and a molecular weight of 407.26 g/mol. Its IUPAC name is 3-bromo-N-[1-(3,4-difluorophenyl)ethyl]-N,1-dimethylindole-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[1-(3,4-difluorophenyl)ethyl]-N,1-dimethylindole-2-carboxamide
PubChem CID55665914
Molecular FormulaC19H17BrF2N2O
Molecular Weight407.26 g/mol
Exact Mass406.05
IUPAC Name3-bromo-N-[1-(3,4-difluorophenyl)ethyl]-N,1-dimethylindole-2-carboxamide
SMILESCC(c1ccc(F)c(F)c1)N(C)C(=O)c1c(Br)c2ccccc2n1C
InChIInChI=1S/C19H17BrF2N2O/c1-11(12-8-9-14(21)15(22)10-12)23(2)19(25)18-17(20)13-6-4-5-7-16(13)24(18)3/h4-11H,1-3H3
InChIKeyDOFVQNIUZAUOPI-UHFFFAOYSA-N
XLogP5.05
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.26
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-(3,4-difluorophenyl)ethyl]-N,1-dimethylindole-2-carboxamide?
The IUPAC name of 3-bromo-N-[1-(3,4-difluorophenyl)ethyl]-N,1-dimethylindole-2-carboxamide (CID 55665914) is 3-bromo-N-[1-(3,4-difluorophenyl)ethyl]-N,1-dimethylindole-2-carboxamide.
What is the SMILES notation for 3-bromo-N-[1-(3,4-difluorophenyl)ethyl]-N,1-dimethylindole-2-carboxamide?
The canonical SMILES for 3-bromo-N-[1-(3,4-difluorophenyl)ethyl]-N,1-dimethylindole-2-carboxamide is CC(c1ccc(F)c(F)c1)N(C)C(=O)c1c(Br)c2ccccc2n1C.
What is the InChIKey of 3-bromo-N-[1-(3,4-difluorophenyl)ethyl]-N,1-dimethylindole-2-carboxamide?
The InChIKey is DOFVQNIUZAUOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrF2N2O/c1-11(12-8-9-14(21)15(22)10-12)23(2)19(25)18-17(20)13-6-4-5-7-16(13)24(18)3/h4-11H,1-3H3.
What are the key properties of 3-bromo-N-[1-(3,4-difluorophenyl)ethyl]-N,1-dimethylindole-2-carboxamide?
3-bromo-N-[1-(3,4-difluorophenyl)ethyl]-N,1-dimethylindole-2-carboxamide has a molecular weight of 407.26 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1-(3,4-difluorophenyl)ethyl]-N,1-dimethylindole-2-carboxamide is sourced from PubChem (CID 55665914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).