2-[3-(1H-indol-2-ylcarbonylamino)-4-propanoyl-1-propan-2-yl-piperazin-2-yl]sulfanylpyridine-3-carboxylic acid

Systemtic Name: 2-[3-(1H-indol-2-ylcarbonylamino)-4-propanoyl-1-propan-2-yl-piperazin-2-yl]sulfanylpyridine-3-carboxylic acid Openeye Name: 2-[3-(1H-indole-2-carbonylamino)-1-isopropyl-4-propanoyl-piperazin-2-yl]sulfanylpyridine-3-carboxylic acid CAS Name: 2-[[3-[[1H-indol-2-yl(oxo)methyl]amino]-4-(1-oxopropyl)-1-propan-2-yl-2-piperazinyl]thio]-3-pyridinecarboxylic acid IUPAC Name: 2-[3-(1H-indole-2-carbonylamino)-4-propanoyl-1-propan-2-ylpiperazin-2-yl]sulfanylpyridine-3-carboxylic acid Traditional Name: 2-[[3-(1H-indole-2-carbonylamino)-1-isopropyl-4-propionyl-piperazin-2-yl]thio]nicotinic acid Formula: C25H29N5O4S MolecularWeight: 495.59386

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)N1CCN(C(C1NC(=O)C2=CC3=CC=CC=C3N2)SC4=C(C=CC=N4)C(=O)O)C(C)C

Isomeric SMILES

CCC(=O)N1CCN(C(C1NC(=O)C2=CC3=CC=CC=C3N2)SC4=C(C=CC=N4)C(=O)O)C(C)C

InChI

InChI=1S/C25H29N5O4S/c1-4-20(31)30-13-12-29(15(2)3)24(35-23-17(25(33)34)9-7-11-26-23)21(30)28-22(32)19-14-16-8-5-6-10-18(16)27-19/h5-11,14-15,21,24,27H,4,12-13H2,1-3H3,(H,28,32)(H,33,34)