4-(4-bromophenyl)-2-[1-(2-cyanoethyl)indol-3-yl]-4-oxobutanoic acid

C21H17BrN2O3 — CID 5308016

IUPAC4-(4-bromophenyl)-2-[1-(2-cyanoethyl)indol-3-yl]-4-oxobutanoic acid
SMILESN#CCCn1cc(C(CC(=O)c2ccc(Br)cc2)C(=O)O)c2ccccc21
InChIInChI=1S/C21H17BrN2O3/c22-15-8-6-14(7-9-15)20(25)12-17(21(26)27)18-13-24(11-3-10-23)19-5-2-1-4-16(18)19/h1-2,4-9,13,17H,3,11-12H2,(H,26,27)
InChIKeySDCHITMWRYRRFA-UHFFFAOYSA-N
MW425.28 g/mol
LogP4.76
Rot. Bonds7

About 4-(4-bromophenyl)-2-[1-(2-cyanoethyl)indol-3-yl]-4-oxobutanoic acid

4-(4-bromophenyl)-2-[1-(2-cyanoethyl)indol-3-yl]-4-oxobutanoic acid (PubChem CID 5308016) has the molecular formula C21H17BrN2O3 and a molecular weight of 425.28 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-[1-(2-cyanoethyl)indol-3-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-[1-(2-cyanoethyl)indol-3-yl]-4-oxobutanoic acid
PubChem CID5308016
Molecular FormulaC21H17BrN2O3
Molecular Weight425.28 g/mol
Exact Mass424.04
IUPAC Name4-(4-bromophenyl)-2-[1-(2-cyanoethyl)indol-3-yl]-4-oxobutanoic acid
SMILESN#CCCn1cc(C(CC(=O)c2ccc(Br)cc2)C(=O)O)c2ccccc21
InChIInChI=1S/C21H17BrN2O3/c22-15-8-6-14(7-9-15)20(25)12-17(21(26)27)18-13-24(11-3-10-23)19-5-2-1-4-16(18)19/h1-2,4-9,13,17H,3,11-12H2,(H,26,27)
InChIKeySDCHITMWRYRRFA-UHFFFAOYSA-N
XLogP4.76
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.28
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(4-bromophenyl)-2-[1-(2-cyanoethyl)indol-3-yl]-4-oxobutanoic acid 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 4-(4-bromophenyl)-2-[1-(2-cyanoethyl)indol-3-yl]-4-oxobutanoic acid?
The IUPAC name of 4-(4-bromophenyl)-2-[1-(2-cyanoethyl)indol-3-yl]-4-oxobutanoic acid (CID 5308016) is 4-(4-bromophenyl)-2-[1-(2-cyanoethyl)indol-3-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-bromophenyl)-2-[1-(2-cyanoethyl)indol-3-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-(4-bromophenyl)-2-[1-(2-cyanoethyl)indol-3-yl]-4-oxobutanoic acid is N#CCCn1cc(C(CC(=O)c2ccc(Br)cc2)C(=O)O)c2ccccc21.
What is the InChIKey of 4-(4-bromophenyl)-2-[1-(2-cyanoethyl)indol-3-yl]-4-oxobutanoic acid?
The InChIKey is SDCHITMWRYRRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O3/c22-15-8-6-14(7-9-15)20(25)12-17(21(26)27)18-13-24(11-3-10-23)19-5-2-1-4-16(18)19/h1-2,4-9,13,17H,3,11-12H2,(H,26,27).
What are the key properties of 4-(4-bromophenyl)-2-[1-(2-cyanoethyl)indol-3-yl]-4-oxobutanoic acid?
4-(4-bromophenyl)-2-[1-(2-cyanoethyl)indol-3-yl]-4-oxobutanoic acid has a molecular weight of 425.28 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-[1-(2-cyanoethyl)indol-3-yl]-4-oxobutanoic acid is sourced from PubChem (CID 5308016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).