3-[(1S)-1-(hydrazinecarbonyl)-2-(1H-indol-3-yl)ethyl]-1-(2-methoxyphenyl)urea

• ChemBase ID: 196557
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)NN)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: NNC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)Nc1ccccc1OC
• InChI: InChI=1S/C19H21N5O3/c1-27-17-9-5-4-8-15(17)22-19(26)23-16(18(25)24-20)10-12-11-21-14-7-3-2-6-13(12)14/h2-9,11,16,21H,10,20H2,1H3,(H,24,25)(H2,22,23,26)/t16-/m0/s1
• InChIKey: QNMWGGNLCCSBIM-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S)-1-(hydrazinecarbonyl)-2-(1H-indol-3-yl)ethyl]-1-(2-methoxyphenyl)urea
• IUPAC Traditional name: 3-[(1S)-1-(hydrazinecarbonyl)-2-(1H-indol-3-yl)ethyl]-1-(2-methoxyphenyl)urea

Database IDs

• PubChem SID: 164252467
• PubChem CID: 1801150

CALCULATED PROPERTIES

• Acid pKa: 11.829134
• H Acceptors: 4
• H Donor: 5
• LogD (pH = 5.5): 1.6408995
• LogD (pH = 7.4): 1.6418061
• Log P: 1.6418331
• Molar Refractivity: 103.5479 cm^3
• Polarizability: 39.972424 Å^3
• Polar Surface Area: 121.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds