2-[1-(carboxymethyl)-6-chloranyl-indol-3-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanoic acid

Systemtic Name: 2-[1-(carboxymethyl)-6-chloranyl-indol-3-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanoic acid Openeye Name: 2-[1-(carboxymethyl)-6-chloro-indol-3-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid CAS Name: 2-[1-(carboxymethyl)-6-chloro-3-indolyl]-2-[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]acetic acid IUPAC Name: 2-[1-(carboxymethyl)-6-chloroindol-3-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid Traditional Name: 2-[1-(carboxymethyl)-6-chloro-indol-3-yl]-2-[4-(2-pyrimidyl)-1,4-diazepan-1-yl]acetic acid Formula: C21H22ClN5O4 MolecularWeight: 443.88348

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C(C2=CN(C3=C2C=CC(=C3)Cl)CC(=O)O)C(=O)O)C4=NC=CC=N4

Isomeric SMILES

C1CN(CCN(C1)C(C2=CN(C3=C2C=CC(=C3)Cl)CC(=O)O)C(=O)O)C4=NC=CC=N4

InChI

InChI=1S/C21H22ClN5O4/c22-14-3-4-15-16(12-27(13-18(28)29)17(15)11-14)19(20(30)31)25-7-2-8-26(10-9-25)21-23-5-1-6-24-21/h1,3-6,11-12,19H,2,7-10,13H2,(H,28,29)(H,30,31)