2-[1-(carboxymethyl)-5-methoxy-indol-3-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanoic acid

Systemtic Name: 2-[1-(carboxymethyl)-5-methoxy-indol-3-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanoic acid Openeye Name: 2-[1-(carboxymethyl)-5-methoxy-indol-3-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid CAS Name: 2-[1-(carboxymethyl)-5-methoxy-3-indolyl]-2-[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]acetic acid IUPAC Name: 2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid Traditional Name: 2-[1-(carboxymethyl)-5-methoxy-indol-3-yl]-2-[4-(2-pyrimidyl)-1,4-diazepan-1-yl]acetic acid Formula: C22H25N5O5 MolecularWeight: 439.4644

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC2=C(C=C1)N(C=C2C(C(=O)O)N3CCCN(CC3)C4=NC=CC=N4)CC(=O)O

Isomeric SMILES

COC1=CC2=C(C=C1)N(C=C2C(C(=O)O)N3CCCN(CC3)C4=NC=CC=N4)CC(=O)O

InChI

InChI=1S/C22H25N5O5/c1-32-15-4-5-18-16(12-15)17(13-27(18)14-19(28)29)20(21(30)31)25-8-3-9-26(11-10-25)22-23-6-2-7-24-22/h2,4-7,12-13,20H,3,8-11,14H2,1H3,(H,28,29)(H,30,31)