(6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl)urea

• ChemBase ID: 184200
• Molecular Formular: C14H17N3O
• Molecular Mass: 243.30428
• Monoisotopic Mass: 243.13716218
• SMILES: c12[nH]c3c(c1CCCC2NC(=O)N)cc(cc3)C
• Canonical SMILES: NC(=O)NC1CCCc2c1[nH]c1c2cc(cc1)C
• InChI: InChI=1S/C14H17N3O/c1-8-5-6-11-10(7-8)9-3-2-4-12(13(9)16-11)17-14(15)18/h5-7,12,16H,2-4H2,1H3,(H3,15,17,18)
• InChIKey: BVIXGGBKDPPGHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl)urea
• IUPAC Traditional name: 6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-ylurea

Database IDs

• PubChem SID: 164240110
• PubChem CID: 2882463

CALCULATED PROPERTIES

• Acid pKa: 15.390364
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 2.1052928
• LogD (pH = 7.4): 2.1052928
• Log P: 2.1052928
• Molar Refractivity: 70.8389 cm^3
• Polarizability: 28.043488 Å^3
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds