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

C32H30ClN3O7 — CID 176910540

About methyl (8S)-8-(chloromethyl)-4-phenylmethoxy-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-phenylmethoxy-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (PubChem CID 176910540) has the molecular formula C32H30ClN3O7 and a molecular weight of 604.06 g/mol. Its IUPAC name is methyl (8S)-8-(chloromethyl)-4-phenylmethoxy-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-phenylmethoxy-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
• PubChem CID: 176910540
• Molecular Formula: C32H30ClN3O7
• Molecular Weight: 604.06 g/mol
• Exact Mass: 603.18
• IUPAC Name: methyl (8S)-8-(chloromethyl)-4-phenylmethoxy-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(OCc4ccccc4)c2[nH]1)N(C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1)C[C@H]3CCl
• InChI: InChI=1S/C32H30ClN3O7/c1-39-25-11-18-10-21(34-27(18)30(41-3)29(25)40-2)31(37)36-15-19(14-33)26-20-12-22(32(38)42-4)35-28(20)24(13-23(26)36)43-16-17-8-6-5-7-9-17/h5-13,19,34-35H,14-16H2,1-4H3/t19-/m1/s1
• InChIKey: FJJPBRHGBSPSIZ-LJQANCHMSA-N
• XLogP: 6.02
• TPSA: 115.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.06
LogP ≤ 5	6.02
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 (8S)-8-(chloromethyl)-4-phenylmethoxy-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-phenylmethoxy-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (CID 176910540) is methyl (8S)-8-(chloromethyl)-4-phenylmethoxy-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-phenylmethoxy-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-phenylmethoxy-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(OCc4ccccc4)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-phenylmethoxy-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?

The InChIKey is FJJPBRHGBSPSIZ-LJQANCHMSA-N. The full InChI is InChI=1S/C32H30ClN3O7/c1-39-25-11-18-10-21(34-27(18)30(41-3)29(25)40-2)31(37)36-15-19(14-33)26-20-12-22(32(38)42-4)35-28(20)24(13-23(26)36)43-16-17-8-6-5-7-9-17/h5-13,19,34-35H,14-16H2,1-4H3/t19-/m1/s1.

What are the key properties of methyl (8S)-8-(chloromethyl)-4-phenylmethoxy-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-phenylmethoxy-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 604.06 g/mol, XLogP of 6.02, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (8S)-8-(chloromethyl)-4-phenylmethoxy-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 176910540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).