dimethyl 5-[[5-(1-benzofuran-2-carbonylamino)-1H-indole-2-carbonyl]amino]-4-(2-chloroethyl)-7-hydroxy-1H-indole-2,3-dicarboxylate

C32H25ClN4O8 — CID 10211377

About dimethyl 5-[[5-(1-benzofuran-2-carbonylamino)-1H-indole-2-carbonyl]amino]-4-(2-chloroethyl)-7-hydroxy-1H-indole-2,3-dicarboxylate

dimethyl 5-[[5-(1-benzofuran-2-carbonylamino)-1H-indole-2-carbonyl]amino]-4-(2-chloroethyl)-7-hydroxy-1H-indole-2,3-dicarboxylate (PubChem CID 10211377) has the molecular formula C32H25ClN4O8 and a molecular weight of 629.03 g/mol. Its IUPAC name is dimethyl 5-[[5-(1-benzofuran-2-carbonylamino)-1H-indole-2-carbonyl]amino]-4-(2-chloroethyl)-7-hydroxy-1H-indole-2,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 5-[[5-(1-benzofuran-2-carbonylamino)-1H-indole-2-carbonyl]amino]-4-(2-chloroethyl)-7-hydroxy-1H-indole-2,3-dicarboxylate
• PubChem CID: 10211377
• Molecular Formula: C32H25ClN4O8
• Molecular Weight: 629.03 g/mol
• Exact Mass: 628.14
• IUPAC Name: dimethyl 5-[[5-(1-benzofuran-2-carbonylamino)-1H-indole-2-carbonyl]amino]-4-(2-chloroethyl)-7-hydroxy-1H-indole-2,3-dicarboxylate
• SMILES: COC(=O)c1[nH]c2c(O)cc(NC(=O)c3cc4cc(NC(=O)c5cc6ccccc6o5)ccc4[nH]3)c(CCCl)c2c1C(=O)OC
• InChI: InChI=1S/C32H25ClN4O8/c1-43-31(41)26-25-18(9-10-33)20(14-22(38)27(25)37-28(26)32(42)44-2)36-29(39)21-12-16-11-17(7-8-19(16)35-21)34-30(40)24-13-15-5-3-4-6-23(15)45-24/h3-8,11-14,35,37-38H,9-10H2,1-2H3,(H,34,40)(H,36,39)
• InChIKey: XNOQMULNDVCGKC-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 175.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.03
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[5-(1-benzofuran-2-carbonylamino)-1H-indole-2-carbonyl]amino]-4-(2-chloroethyl)-7-hydroxy-1H-indole-2,3-dicarboxylate?

The IUPAC name of dimethyl 5-[[5-(1-benzofuran-2-carbonylamino)-1H-indole-2-carbonyl]amino]-4-(2-chloroethyl)-7-hydroxy-1H-indole-2,3-dicarboxylate (CID 10211377) is dimethyl 5-[[5-(1-benzofuran-2-carbonylamino)-1H-indole-2-carbonyl]amino]-4-(2-chloroethyl)-7-hydroxy-1H-indole-2,3-dicarboxylate.

What is the SMILES notation for dimethyl 5-[[5-(1-benzofuran-2-carbonylamino)-1H-indole-2-carbonyl]amino]-4-(2-chloroethyl)-7-hydroxy-1H-indole-2,3-dicarboxylate?

The canonical SMILES for dimethyl 5-[[5-(1-benzofuran-2-carbonylamino)-1H-indole-2-carbonyl]amino]-4-(2-chloroethyl)-7-hydroxy-1H-indole-2,3-dicarboxylate is COC(=O)c1[nH]c2c(O)cc(NC(=O)c3cc4cc(NC(=O)c5cc6ccccc6o5)ccc4[nH]3)c(CCCl)c2c1C(=O)OC.

What is the InChIKey of dimethyl 5-[[5-(1-benzofuran-2-carbonylamino)-1H-indole-2-carbonyl]amino]-4-(2-chloroethyl)-7-hydroxy-1H-indole-2,3-dicarboxylate?

The InChIKey is XNOQMULNDVCGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25ClN4O8/c1-43-31(41)26-25-18(9-10-33)20(14-22(38)27(25)37-28(26)32(42)44-2)36-29(39)21-12-16-11-17(7-8-19(16)35-21)34-30(40)24-13-15-5-3-4-6-23(15)45-24/h3-8,11-14,35,37-38H,9-10H2,1-2H3,(H,34,40)(H,36,39).

What are the key properties of dimethyl 5-[[5-(1-benzofuran-2-carbonylamino)-1H-indole-2-carbonyl]amino]-4-(2-chloroethyl)-7-hydroxy-1H-indole-2,3-dicarboxylate?

dimethyl 5-[[5-(1-benzofuran-2-carbonylamino)-1H-indole-2-carbonyl]amino]-4-(2-chloroethyl)-7-hydroxy-1H-indole-2,3-dicarboxylate has a molecular weight of 629.03 g/mol, XLogP of 5.96, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 5-[[5-(1-benzofuran-2-carbonylamino)-1H-indole-2-carbonyl]amino]-4-(2-chloroethyl)-7-hydroxy-1H-indole-2,3-dicarboxylate is sourced from PubChem (CID 10211377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).