methyl 1-(chloromethyl)-5-hydroxy-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-2,6-dihydro-1H-cyclopenta[e]indole-6-carboxylate

C26H25ClN2O7 — CID 123896514

About methyl 1-(chloromethyl)-5-hydroxy-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-2,6-dihydro-1H-cyclopenta[e]indole-6-carboxylate

methyl 1-(chloromethyl)-5-hydroxy-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-2,6-dihydro-1H-cyclopenta[e]indole-6-carboxylate (PubChem CID 123896514) has the molecular formula C26H25ClN2O7 and a molecular weight of 512.95 g/mol. Its IUPAC name is methyl 1-(chloromethyl)-5-hydroxy-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-2,6-dihydro-1H-cyclopenta[e]indole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 1-(chloromethyl)-5-hydroxy-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-2,6-dihydro-1H-cyclopenta[e]indole-6-carboxylate
• PubChem CID: 123896514
• Molecular Formula: C26H25ClN2O7
• Molecular Weight: 512.95 g/mol
• Exact Mass: 512.14
• IUPAC Name: methyl 1-(chloromethyl)-5-hydroxy-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-2,6-dihydro-1H-cyclopenta[e]indole-6-carboxylate
• SMILES: COC(=O)C1C=Cc2c3c(cc(O)c21)N(C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1)CC3CCl
• InChI: InChI=1S/C26H25ClN2O7/c1-33-19-8-12-7-16(28-22(12)24(35-3)23(19)34-2)25(31)29-11-13(10-27)20-14-5-6-15(26(32)36-4)21(14)18(30)9-17(20)29/h5-9,13,15,28,30H,10-11H2,1-4H3
• InChIKey: YBJQRTPKORAYKK-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 110.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.95
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1-(chloromethyl)-5-hydroxy-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-2,6-dihydro-1H-cyclopenta[e]indole-6-carboxylate?

The IUPAC name of methyl 1-(chloromethyl)-5-hydroxy-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-2,6-dihydro-1H-cyclopenta[e]indole-6-carboxylate (CID 123896514) is methyl 1-(chloromethyl)-5-hydroxy-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-2,6-dihydro-1H-cyclopenta[e]indole-6-carboxylate.

What is the SMILES notation for methyl 1-(chloromethyl)-5-hydroxy-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-2,6-dihydro-1H-cyclopenta[e]indole-6-carboxylate?

The canonical SMILES for methyl 1-(chloromethyl)-5-hydroxy-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-2,6-dihydro-1H-cyclopenta[e]indole-6-carboxylate is COC(=O)C1C=Cc2c3c(cc(O)c21)N(C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1)CC3CCl.

What is the InChIKey of methyl 1-(chloromethyl)-5-hydroxy-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-2,6-dihydro-1H-cyclopenta[e]indole-6-carboxylate?

The InChIKey is YBJQRTPKORAYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O7/c1-33-19-8-12-7-16(28-22(12)24(35-3)23(19)34-2)25(31)29-11-13(10-27)20-14-5-6-15(26(32)36-4)21(14)18(30)9-17(20)29/h5-9,13,15,28,30H,10-11H2,1-4H3.

What are the key properties of methyl 1-(chloromethyl)-5-hydroxy-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-2,6-dihydro-1H-cyclopenta[e]indole-6-carboxylate?

methyl 1-(chloromethyl)-5-hydroxy-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-2,6-dihydro-1H-cyclopenta[e]indole-6-carboxylate has a molecular weight of 512.95 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-(chloromethyl)-5-hydroxy-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-2,6-dihydro-1H-cyclopenta[e]indole-6-carboxylate is sourced from PubChem (CID 123896514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).