1-(3-bromo-2-cyanophenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C16H17BrN2O2 — CID 114880026

IUPAC1-(3-bromo-2-cyanophenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESN#Cc1c(Br)cccc1N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C16H17BrN2O2/c17-12-5-3-7-14(11(12)9-18)19-13-6-2-1-4-10(13)8-15(19)16(20)21/h3,5,7,10,13,15H,1-2,4,6,8H2,(H,20,21)
InChIKeyZXADLPDWCAOYSB-UHFFFAOYSA-N
MW349.23 g/mol
LogP3.54
Rot. Bonds2

About 1-(3-bromo-2-cyanophenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-(3-bromo-2-cyanophenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 114880026) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is 1-(3-bromo-2-cyanophenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromo-2-cyanophenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID114880026
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Name1-(3-bromo-2-cyanophenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESN#Cc1c(Br)cccc1N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C16H17BrN2O2/c17-12-5-3-7-14(11(12)9-18)19-13-6-2-1-4-10(13)8-15(19)16(20)21/h3,5,7,10,13,15H,1-2,4,6,8H2,(H,20,21)
InChIKeyZXADLPDWCAOYSB-UHFFFAOYSA-N
XLogP3.54
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(3-bromo-2-cyanophenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic 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 1-(3-bromo-2-cyanophenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-(3-bromo-2-cyanophenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 114880026) is 1-(3-bromo-2-cyanophenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(3-bromo-2-cyanophenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-(3-bromo-2-cyanophenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is N#Cc1c(Br)cccc1N1C(C(=O)O)CC2CCCCC21.
What is the InChIKey of 1-(3-bromo-2-cyanophenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is ZXADLPDWCAOYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c17-12-5-3-7-14(11(12)9-18)19-13-6-2-1-4-10(13)8-15(19)16(20)21/h3,5,7,10,13,15H,1-2,4,6,8H2,(H,20,21).
What are the key properties of 1-(3-bromo-2-cyanophenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-(3-bromo-2-cyanophenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 349.23 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-cyanophenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 114880026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).