1-(6-chloropyrimidin-4-yl)-2,3-dihydro-1H-indole

• ChemBase ID: 48366
• Molecular Formular: C12H10ClN3
• Molecular Mass: 231.6809
• Monoisotopic Mass: 231.05632502
• SMILES: N1(c2cc(ncn2)Cl)c2c(CC1)cccc2
• Canonical SMILES: Clc1ncnc(c1)N1CCc2c1cccc2
• InChI: InChI=1S/C12H10ClN3/c13-11-7-12(15-8-14-11)16-6-5-9-3-1-2-4-10(9)16/h1-4,7-8H,5-6H2
• InChIKey: RSEMHHFXNIKRQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloropyrimidin-4-yl)-2,3-dihydro-1H-indole
• IUPAC Traditional name: 1-(6-chloropyrimidin-4-yl)-2,3-dihydroindole
• Synonyms: 1-(6-Chloro-4-pyrimidinyl)indoline

Database IDs

• MDL Number: MFCD13561829
• PubChem SID: 162053129
• PubChem CID: 22731921

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1718285
• LogD (pH = 7.4): 3.1719043
• Log P: 3.1719053
• Molar Refractivity: 65.5944 cm^3
• Polarizability: 24.07758 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false