methyl (8S)-8-(chloromethyl)-4-hydroxy-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate

C25H24ClN3O7 — CID 11005763

About methyl (8S)-8-(chloromethyl)-4-hydroxy-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate

methyl (8S)-8-(chloromethyl)-4-hydroxy-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (PubChem CID 11005763) has the molecular formula C25H24ClN3O7 and a molecular weight of 513.93 g/mol. Its IUPAC name is methyl (8S)-8-(chloromethyl)-4-hydroxy-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate.

Molecular Properties

• Compound Name: methyl (8S)-8-(chloromethyl)-4-hydroxy-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
• PubChem CID: 11005763
• Molecular Formula: C25H24ClN3O7
• Molecular Weight: 513.93 g/mol
• Exact Mass: 513.13
• IUPAC Name: methyl (8S)-8-(chloromethyl)-4-hydroxy-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
• SMILES: COC(=O)c1cc2c3c(cc(O)c2[nH]1)N(C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1)C[C@H]3CCl
• InChI: InChI=1S/C25H24ClN3O7/c1-33-18-6-11-5-14(27-20(11)23(35-3)22(18)34-2)24(31)29-10-12(9-26)19-13-7-15(25(32)36-4)28-21(13)17(30)8-16(19)29/h5-8,12,27-28,30H,9-10H2,1-4H3/t12-/m1/s1
• InChIKey: SDJNZXKVYYJDDM-GFCCVEGCSA-N
• XLogP: 4.15
• TPSA: 126.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.93
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
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 (8S)-8-(chloromethyl)-4-hydroxy-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?

The IUPAC name of methyl (8S)-8-(chloromethyl)-4-hydroxy-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (CID 11005763) is methyl (8S)-8-(chloromethyl)-4-hydroxy-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate.

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

The canonical SMILES for methyl (8S)-8-(chloromethyl)-4-hydroxy-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate is COC(=O)c1cc2c3c(cc(O)c2[nH]1)N(C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1)C[C@H]3CCl.

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

The InChIKey is SDJNZXKVYYJDDM-GFCCVEGCSA-N. The full InChI is InChI=1S/C25H24ClN3O7/c1-33-18-6-11-5-14(27-20(11)23(35-3)22(18)34-2)24(31)29-10-12(9-26)19-13-7-15(25(32)36-4)28-21(13)17(30)8-16(19)29/h5-8,12,27-28,30H,9-10H2,1-4H3/t12-/m1/s1.

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

methyl (8S)-8-(chloromethyl)-4-hydroxy-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate has a molecular weight of 513.93 g/mol, XLogP of 4.15, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (8S)-8-(chloromethyl)-4-hydroxy-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate is sourced from PubChem (CID 11005763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).