(2-bromo-6-cyano-3-cyclohexylindol-1-yl) 3,3-dimethylbutanoate

C21H25BrN2O2 — CID 90977095

IUPAC(2-bromo-6-cyano-3-cyclohexylindol-1-yl) 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)On1c(Br)c(C2CCCCC2)c2ccc(C#N)cc21
InChIInChI=1S/C21H25BrN2O2/c1-21(2,3)12-18(25)26-24-17-11-14(13-23)9-10-16(17)19(20(24)22)15-7-5-4-6-8-15/h9-11,15H,4-8,12H2,1-3H3
InChIKeyHPYBHGMOWRNLSO-UHFFFAOYSA-N
MW417.35 g/mol
LogP5.71
Rot. Bonds3

About (2-bromo-6-cyano-3-cyclohexylindol-1-yl) 3,3-dimethylbutanoate

(2-bromo-6-cyano-3-cyclohexylindol-1-yl) 3,3-dimethylbutanoate (PubChem CID 90977095) has the molecular formula C21H25BrN2O2 and a molecular weight of 417.35 g/mol. Its IUPAC name is (2-bromo-6-cyano-3-cyclohexylindol-1-yl) 3,3-dimethylbutanoate.

Molecular Properties

Compound Name(2-bromo-6-cyano-3-cyclohexylindol-1-yl) 3,3-dimethylbutanoate
PubChem CID90977095
Molecular FormulaC21H25BrN2O2
Molecular Weight417.35 g/mol
Exact Mass416.11
IUPAC Name(2-bromo-6-cyano-3-cyclohexylindol-1-yl) 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)On1c(Br)c(C2CCCCC2)c2ccc(C#N)cc21
InChIInChI=1S/C21H25BrN2O2/c1-21(2,3)12-18(25)26-24-17-11-14(13-23)9-10-16(17)19(20(24)22)15-7-5-4-6-8-15/h9-11,15H,4-8,12H2,1-3H3
InChIKeyHPYBHGMOWRNLSO-UHFFFAOYSA-N
XLogP5.71
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.35
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2-bromo-6-cyano-3-cyclohexylindol-1-yl) 3,3-dimethylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-bromo-6-cyano-3-cyclohexylindol-1-yl) 3,3-dimethylbutanoate?
The IUPAC name of (2-bromo-6-cyano-3-cyclohexylindol-1-yl) 3,3-dimethylbutanoate (CID 90977095) is (2-bromo-6-cyano-3-cyclohexylindol-1-yl) 3,3-dimethylbutanoate.
What is the SMILES notation for (2-bromo-6-cyano-3-cyclohexylindol-1-yl) 3,3-dimethylbutanoate?
The canonical SMILES for (2-bromo-6-cyano-3-cyclohexylindol-1-yl) 3,3-dimethylbutanoate is CC(C)(C)CC(=O)On1c(Br)c(C2CCCCC2)c2ccc(C#N)cc21.
What is the InChIKey of (2-bromo-6-cyano-3-cyclohexylindol-1-yl) 3,3-dimethylbutanoate?
The InChIKey is HPYBHGMOWRNLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O2/c1-21(2,3)12-18(25)26-24-17-11-14(13-23)9-10-16(17)19(20(24)22)15-7-5-4-6-8-15/h9-11,15H,4-8,12H2,1-3H3.
What are the key properties of (2-bromo-6-cyano-3-cyclohexylindol-1-yl) 3,3-dimethylbutanoate?
(2-bromo-6-cyano-3-cyclohexylindol-1-yl) 3,3-dimethylbutanoate has a molecular weight of 417.35 g/mol, XLogP of 5.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-6-cyano-3-cyclohexylindol-1-yl) 3,3-dimethylbutanoate is sourced from PubChem (CID 90977095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).