3-bromo-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-1-methylindole-2-carboxamide

C25H20BrN3O2 — CID 55981884

IUPAC3-bromo-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-1-methylindole-2-carboxamide
SMILESCn1c(C(=O)Nc2ccccc2COc2ccc(CC#N)cc2)c(Br)c2ccccc21
InChIInChI=1S/C25H20BrN3O2/c1-29-22-9-5-3-7-20(22)23(26)24(29)25(30)28-21-8-4-2-6-18(21)16-31-19-12-10-17(11-13-19)14-15-27/h2-13H,14,16H2,1H3,(H,28,30)
InChIKeyXFXOXRXPUQIEKF-UHFFFAOYSA-N
MW474.36 g/mol
LogP5.84
Rot. Bonds6

About 3-bromo-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-1-methylindole-2-carboxamide

3-bromo-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-1-methylindole-2-carboxamide (PubChem CID 55981884) has the molecular formula C25H20BrN3O2 and a molecular weight of 474.36 g/mol. Its IUPAC name is 3-bromo-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-1-methylindole-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-1-methylindole-2-carboxamide
PubChem CID55981884
Molecular FormulaC25H20BrN3O2
Molecular Weight474.36 g/mol
Exact Mass473.07
IUPAC Name3-bromo-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-1-methylindole-2-carboxamide
SMILESCn1c(C(=O)Nc2ccccc2COc2ccc(CC#N)cc2)c(Br)c2ccccc21
InChIInChI=1S/C25H20BrN3O2/c1-29-22-9-5-3-7-20(22)23(26)24(29)25(30)28-21-8-4-2-6-18(21)16-31-19-12-10-17(11-13-19)14-15-27/h2-13H,14,16H2,1H3,(H,28,30)
InChIKeyXFXOXRXPUQIEKF-UHFFFAOYSA-N
XLogP5.84
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.36
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-1-methylindole-2-carboxamide?
The IUPAC name of 3-bromo-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-1-methylindole-2-carboxamide (CID 55981884) is 3-bromo-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-1-methylindole-2-carboxamide.
What is the SMILES notation for 3-bromo-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-1-methylindole-2-carboxamide?
The canonical SMILES for 3-bromo-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-1-methylindole-2-carboxamide is Cn1c(C(=O)Nc2ccccc2COc2ccc(CC#N)cc2)c(Br)c2ccccc21.
What is the InChIKey of 3-bromo-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-1-methylindole-2-carboxamide?
The InChIKey is XFXOXRXPUQIEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrN3O2/c1-29-22-9-5-3-7-20(22)23(26)24(29)25(30)28-21-8-4-2-6-18(21)16-31-19-12-10-17(11-13-19)14-15-27/h2-13H,14,16H2,1H3,(H,28,30).
What are the key properties of 3-bromo-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-1-methylindole-2-carboxamide?
3-bromo-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-1-methylindole-2-carboxamide has a molecular weight of 474.36 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 55981884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).