2-(6-bromanyl-1H-indol-3-yl)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanoic acid

Systemtic Name: 2-(6-bromanyl-1H-indol-3-yl)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanoic acid Openeye Name: 2-(6-bromo-1H-indol-3-yl)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid CAS Name: 2-(6-bromo-1H-indol-3-yl)-2-[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]acetic acid IUPAC Name: 2-(6-bromo-1H-indol-3-yl)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid Traditional Name: 2-(6-bromo-1H-indol-3-yl)-2-[4-(2-pyrimidyl)-1,4-diazepan-1-yl]acetic acid Formula: C19H20BrN5O2 MolecularWeight: 430.2984

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C(C2=CNC3=C2C=CC(=C3)Br)C(=O)O)C4=NC=CC=N4

Isomeric SMILES

C1CN(CCN(C1)C(C2=CNC3=C2C=CC(=C3)Br)C(=O)O)C4=NC=CC=N4

InChI

InChI=1S/C19H20BrN5O2/c20-13-3-4-14-15(12-23-16(14)11-13)17(18(26)27)24-7-2-8-25(10-9-24)19-21-5-1-6-22-19/h1,3-6,11-12,17,23H,2,7-10H2,(H,26,27)