chloromethane;methyl (2R)-4-hydroxy-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-2,3,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate

C25H26ClN3O8 — CID 145384965

About chloromethane;methyl (2R)-4-hydroxy-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-2,3,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate

chloromethane;methyl (2R)-4-hydroxy-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-2,3,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate (PubChem CID 145384965) has the molecular formula C25H26ClN3O8 and a molecular weight of 531.95 g/mol. Its IUPAC name is chloromethane;methyl (2R)-4-hydroxy-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-2,3,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate.

Molecular Properties

• Compound Name: chloromethane;methyl (2R)-4-hydroxy-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-2,3,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate
• PubChem CID: 145384965
• Molecular Formula: C25H26ClN3O8
• Molecular Weight: 531.95 g/mol
• Exact Mass: 531.14
• IUPAC Name: chloromethane;methyl (2R)-4-hydroxy-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-2,3,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate
• SMILES: CCl.COC(=O)[C@@H]1Nc2c(O)cc3c(c2C1=O)CCN3C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1
• InChI: InChI=1S/C24H23N3O8.CH3Cl/c1-32-15-8-10-7-12(25-17(10)22(34-3)21(15)33-2)23(30)27-6-5-11-13(27)9-14(28)18-16(11)20(29)19(26-18)24(31)35-4;1-2/h7-9,19,25-26,28H,5-6H2,1-4H3;1H3/t19-;/m1./s1
• InChIKey: ZZMKXPHPKCVRKM-FSRHSHDFSA-N
• XLogP: 3.11
• TPSA: 139.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.95
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of chloromethane;methyl (2R)-4-hydroxy-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-2,3,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate?

The IUPAC name of chloromethane;methyl (2R)-4-hydroxy-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-2,3,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate (CID 145384965) is chloromethane;methyl (2R)-4-hydroxy-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-2,3,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate.

What is the SMILES notation for chloromethane;methyl (2R)-4-hydroxy-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-2,3,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate?

The canonical SMILES for chloromethane;methyl (2R)-4-hydroxy-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-2,3,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate is CCl.COC(=O)[C@@H]1Nc2c(O)cc3c(c2C1=O)CCN3C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1.

What is the InChIKey of chloromethane;methyl (2R)-4-hydroxy-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-2,3,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate?

The InChIKey is ZZMKXPHPKCVRKM-FSRHSHDFSA-N. The full InChI is InChI=1S/C24H23N3O8.CH3Cl/c1-32-15-8-10-7-12(25-17(10)22(34-3)21(15)33-2)23(30)27-6-5-11-13(27)9-14(28)18-16(11)20(29)19(26-18)24(31)35-4;1-2/h7-9,19,25-26,28H,5-6H2,1-4H3;1H3/t19-;/m1./s1.

What are the key properties of chloromethane;methyl (2R)-4-hydroxy-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-2,3,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate?

chloromethane;methyl (2R)-4-hydroxy-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-2,3,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate has a molecular weight of 531.95 g/mol, XLogP of 3.11, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for chloromethane;methyl (2R)-4-hydroxy-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-2,3,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate is sourced from PubChem (CID 145384965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).