2-[1-(carboxymethyl)-1H-indol-3-yl]-2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid

• ChemBase ID: 222828
• Molecular Formular: C23H23N3O5
• Molecular Mass: 421.44582
• Monoisotopic Mass: 421.16377085
• SMILES: c1(cn(c2c1cccc2)CC(=O)O)C(N1C[C@@H]2c3n(c(=O)ccc3)C[C@H](C1)C2)C(=O)O
• Canonical SMILES: OC(=O)Cn1cc(c2c1cccc2)C(N1C[C@@H]2C[C@H](C1)c1n(C2)c(=O)ccc1)C(=O)O
• InChI: InChI=1S/C23H23N3O5/c27-20-7-3-6-18-15-8-14(10-26(18)20)9-25(11-15)22(23(30)31)17-12-24(13-21(28)29)19-5-2-1-4-16(17)19/h1-7,12,14-15,22H,8-11,13H2,(H,28,29)(H,30,31)
• InChIKey: BSWHODCVYKHVQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(carboxymethyl)-1H-indol-3-yl]-2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]acetic acid
• IUPAC Traditional name: [1-(carboxymethyl)indol-3-yl][(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]acetic acid

Database IDs

• PubChem SID: 164278738
• PubChem CID: 45490505

CALCULATED PROPERTIES

• Acid pKa: 1.4242064
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.8879778
• LogD (pH = 7.4): -4.5515275
• Log P: -1.459411
• Molar Refractivity: 114.7333 cm^3
• Polarizability: 44.247505 Å^3
• Polar Surface Area: 103.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (3:2)
• Classification: Derivatives & analogs of Natural Compounds