2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid

C19H18BrN3O2 — CID 58907360

IUPAC2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid
SMILESCn1c(-c2ncc(Br)cn2)c(C2CCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C19H18BrN3O2/c1-23-15-8-12(19(24)25)6-7-14(15)16(11-4-2-3-5-11)17(23)18-21-9-13(20)10-22-18/h6-11H,2-5H2,1H3,(H,24,25)
InChIKeyWEAFXGZRWPEEJR-UHFFFAOYSA-N
MW400.28 g/mol
LogP4.75
Rot. Bonds3

About 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid

2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid (PubChem CID 58907360) has the molecular formula C19H18BrN3O2 and a molecular weight of 400.28 g/mol. Its IUPAC name is 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid.

Molecular Properties

Compound Name2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid
PubChem CID58907360
Molecular FormulaC19H18BrN3O2
Molecular Weight400.28 g/mol
Exact Mass399.06
IUPAC Name2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid
SMILESCn1c(-c2ncc(Br)cn2)c(C2CCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C19H18BrN3O2/c1-23-15-8-12(19(24)25)6-7-14(15)16(11-4-2-3-5-11)17(23)18-21-9-13(20)10-22-18/h6-11H,2-5H2,1H3,(H,24,25)
InChIKeyWEAFXGZRWPEEJR-UHFFFAOYSA-N
XLogP4.75
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-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 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid?
The IUPAC name of 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid (CID 58907360) is 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid.
What is the SMILES notation for 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid?
The canonical SMILES for 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid is Cn1c(-c2ncc(Br)cn2)c(C2CCCC2)c2ccc(C(=O)O)cc21.
What is the InChIKey of 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid?
The InChIKey is WEAFXGZRWPEEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O2/c1-23-15-8-12(19(24)25)6-7-14(15)16(11-4-2-3-5-11)17(23)18-21-9-13(20)10-22-18/h6-11H,2-5H2,1H3,(H,24,25).
What are the key properties of 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid?
2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid has a molecular weight of 400.28 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carboxylic acid is sourced from PubChem (CID 58907360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).