methyl 8-(chloromethyl)-4-hydroxy-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydropyrrolo[2,3-g][1,3]benzoxazole-2-carboxylate

C24H22ClN3O8 — CID 46844645

About methyl 8-(chloromethyl)-4-hydroxy-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydropyrrolo[2,3-g][1,3]benzoxazole-2-carboxylate

methyl 8-(chloromethyl)-4-hydroxy-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydropyrrolo[2,3-g][1,3]benzoxazole-2-carboxylate (PubChem CID 46844645) has the molecular formula C24H22ClN3O8 and a molecular weight of 515.91 g/mol. Its IUPAC name is methyl 8-(chloromethyl)-4-hydroxy-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydropyrrolo[2,3-g][1,3]benzoxazole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 8-(chloromethyl)-4-hydroxy-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydropyrrolo[2,3-g][1,3]benzoxazole-2-carboxylate
• PubChem CID: 46844645
• Molecular Formula: C24H22ClN3O8
• Molecular Weight: 515.91 g/mol
• Exact Mass: 515.11
• IUPAC Name: methyl 8-(chloromethyl)-4-hydroxy-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydropyrrolo[2,3-g][1,3]benzoxazole-2-carboxylate
• SMILES: COC(=O)c1nc2c(O)cc3c(c2o1)C(CCl)CN3C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1
• InChI: InChI=1S/C24H22ClN3O8/c1-32-15-6-10-5-12(26-17(10)21(34-3)19(15)33-2)23(30)28-9-11(8-25)16-13(28)7-14(29)18-20(16)36-22(27-18)24(31)35-4/h5-7,11,26,29H,8-9H2,1-4H3
• InChIKey: DEFKJXRNGOUEJC-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 136.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.91
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 8-(chloromethyl)-4-hydroxy-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydropyrrolo[2,3-g][1,3]benzoxazole-2-carboxylate?

The IUPAC name of methyl 8-(chloromethyl)-4-hydroxy-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydropyrrolo[2,3-g][1,3]benzoxazole-2-carboxylate (CID 46844645) is methyl 8-(chloromethyl)-4-hydroxy-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydropyrrolo[2,3-g][1,3]benzoxazole-2-carboxylate.

What is the SMILES notation for methyl 8-(chloromethyl)-4-hydroxy-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydropyrrolo[2,3-g][1,3]benzoxazole-2-carboxylate?

The canonical SMILES for methyl 8-(chloromethyl)-4-hydroxy-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydropyrrolo[2,3-g][1,3]benzoxazole-2-carboxylate is COC(=O)c1nc2c(O)cc3c(c2o1)C(CCl)CN3C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1.

What is the InChIKey of methyl 8-(chloromethyl)-4-hydroxy-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydropyrrolo[2,3-g][1,3]benzoxazole-2-carboxylate?

The InChIKey is DEFKJXRNGOUEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O8/c1-32-15-6-10-5-12(26-17(10)21(34-3)19(15)33-2)23(30)28-9-11(8-25)16-13(28)7-14(29)18-20(16)36-22(27-18)24(31)35-4/h5-7,11,26,29H,8-9H2,1-4H3.

What are the key properties of methyl 8-(chloromethyl)-4-hydroxy-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydropyrrolo[2,3-g][1,3]benzoxazole-2-carboxylate?

methyl 8-(chloromethyl)-4-hydroxy-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydropyrrolo[2,3-g][1,3]benzoxazole-2-carboxylate has a molecular weight of 515.91 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 8-(chloromethyl)-4-hydroxy-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydropyrrolo[2,3-g][1,3]benzoxazole-2-carboxylate is sourced from PubChem (CID 46844645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).