2-(4-bromo-N-cyclobutyl-3-fluoroanilino)-3-methyl-1H-indole-6-carbonitrile

C20H17BrFN3 — CID 126652186

IUPAC2-(4-bromo-N-cyclobutyl-3-fluoroanilino)-3-methyl-1H-indole-6-carbonitrile
SMILESCc1c(N(c2ccc(Br)c(F)c2)C2CCC2)[nH]c2cc(C#N)ccc12
InChIInChI=1S/C20H17BrFN3/c1-12-16-7-5-13(11-23)9-19(16)24-20(12)25(14-3-2-4-14)15-6-8-17(21)18(22)10-15/h5-10,14,24H,2-4H2,1H3
InChIKeyXGEPGSKLYNVVCK-UHFFFAOYSA-N
MW398.28 g/mol
LogP5.94
Rot. Bonds3

About 2-(4-bromo-N-cyclobutyl-3-fluoroanilino)-3-methyl-1H-indole-6-carbonitrile

2-(4-bromo-N-cyclobutyl-3-fluoroanilino)-3-methyl-1H-indole-6-carbonitrile (PubChem CID 126652186) has the molecular formula C20H17BrFN3 and a molecular weight of 398.28 g/mol. Its IUPAC name is 2-(4-bromo-N-cyclobutyl-3-fluoroanilino)-3-methyl-1H-indole-6-carbonitrile.

Molecular Properties

Compound Name2-(4-bromo-N-cyclobutyl-3-fluoroanilino)-3-methyl-1H-indole-6-carbonitrile
PubChem CID126652186
Molecular FormulaC20H17BrFN3
Molecular Weight398.28 g/mol
Exact Mass397.06
IUPAC Name2-(4-bromo-N-cyclobutyl-3-fluoroanilino)-3-methyl-1H-indole-6-carbonitrile
SMILESCc1c(N(c2ccc(Br)c(F)c2)C2CCC2)[nH]c2cc(C#N)ccc12
InChIInChI=1S/C20H17BrFN3/c1-12-16-7-5-13(11-23)9-19(16)24-20(12)25(14-3-2-4-14)15-6-8-17(21)18(22)10-15/h5-10,14,24H,2-4H2,1H3
InChIKeyXGEPGSKLYNVVCK-UHFFFAOYSA-N
XLogP5.94
TPSA42.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.28
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-N-cyclobutyl-3-fluoroanilino)-3-methyl-1H-indole-6-carbonitrile?
The IUPAC name of 2-(4-bromo-N-cyclobutyl-3-fluoroanilino)-3-methyl-1H-indole-6-carbonitrile (CID 126652186) is 2-(4-bromo-N-cyclobutyl-3-fluoroanilino)-3-methyl-1H-indole-6-carbonitrile.
What is the SMILES notation for 2-(4-bromo-N-cyclobutyl-3-fluoroanilino)-3-methyl-1H-indole-6-carbonitrile?
The canonical SMILES for 2-(4-bromo-N-cyclobutyl-3-fluoroanilino)-3-methyl-1H-indole-6-carbonitrile is Cc1c(N(c2ccc(Br)c(F)c2)C2CCC2)[nH]c2cc(C#N)ccc12.
What is the InChIKey of 2-(4-bromo-N-cyclobutyl-3-fluoroanilino)-3-methyl-1H-indole-6-carbonitrile?
The InChIKey is XGEPGSKLYNVVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrFN3/c1-12-16-7-5-13(11-23)9-19(16)24-20(12)25(14-3-2-4-14)15-6-8-17(21)18(22)10-15/h5-10,14,24H,2-4H2,1H3.
What are the key properties of 2-(4-bromo-N-cyclobutyl-3-fluoroanilino)-3-methyl-1H-indole-6-carbonitrile?
2-(4-bromo-N-cyclobutyl-3-fluoroanilino)-3-methyl-1H-indole-6-carbonitrile has a molecular weight of 398.28 g/mol, XLogP of 5.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-N-cyclobutyl-3-fluoroanilino)-3-methyl-1H-indole-6-carbonitrile is sourced from PubChem (CID 126652186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).