(2-bromo-5-cyano-1H-indol-3-yl) 3-methylbutanoate

C14H13BrN2O2 — CID 174456204

IUPAC(2-bromo-5-cyano-1H-indol-3-yl) 3-methylbutanoate
SMILESCC(C)CC(=O)Oc1c(Br)[nH]c2ccc(C#N)cc12
InChIInChI=1S/C14H13BrN2O2/c1-8(2)5-12(18)19-13-10-6-9(7-16)3-4-11(10)17-14(13)15/h3-4,6,8,17H,5H2,1-2H3
InChIKeyIOYCMOOAOCHVRE-UHFFFAOYSA-N
MW321.17 g/mol
LogP3.75
Rot. Bonds3

About (2-bromo-5-cyano-1H-indol-3-yl) 3-methylbutanoate

(2-bromo-5-cyano-1H-indol-3-yl) 3-methylbutanoate (PubChem CID 174456204) has the molecular formula C14H13BrN2O2 and a molecular weight of 321.17 g/mol. Its IUPAC name is (2-bromo-5-cyano-1H-indol-3-yl) 3-methylbutanoate.

Molecular Properties

Compound Name(2-bromo-5-cyano-1H-indol-3-yl) 3-methylbutanoate
PubChem CID174456204
Molecular FormulaC14H13BrN2O2
Molecular Weight321.17 g/mol
Exact Mass320.02
IUPAC Name(2-bromo-5-cyano-1H-indol-3-yl) 3-methylbutanoate
SMILESCC(C)CC(=O)Oc1c(Br)[nH]c2ccc(C#N)cc12
InChIInChI=1S/C14H13BrN2O2/c1-8(2)5-12(18)19-13-10-6-9(7-16)3-4-11(10)17-14(13)15/h3-4,6,8,17H,5H2,1-2H3
InChIKeyIOYCMOOAOCHVRE-UHFFFAOYSA-N
XLogP3.75
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-cyano-1H-indol-3-yl) 3-methylbutanoate?
The IUPAC name of (2-bromo-5-cyano-1H-indol-3-yl) 3-methylbutanoate (CID 174456204) is (2-bromo-5-cyano-1H-indol-3-yl) 3-methylbutanoate.
What is the SMILES notation for (2-bromo-5-cyano-1H-indol-3-yl) 3-methylbutanoate?
The canonical SMILES for (2-bromo-5-cyano-1H-indol-3-yl) 3-methylbutanoate is CC(C)CC(=O)Oc1c(Br)[nH]c2ccc(C#N)cc12.
What is the InChIKey of (2-bromo-5-cyano-1H-indol-3-yl) 3-methylbutanoate?
The InChIKey is IOYCMOOAOCHVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2/c1-8(2)5-12(18)19-13-10-6-9(7-16)3-4-11(10)17-14(13)15/h3-4,6,8,17H,5H2,1-2H3.
What are the key properties of (2-bromo-5-cyano-1H-indol-3-yl) 3-methylbutanoate?
(2-bromo-5-cyano-1H-indol-3-yl) 3-methylbutanoate has a molecular weight of 321.17 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-cyano-1H-indol-3-yl) 3-methylbutanoate is sourced from PubChem (CID 174456204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).