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

C34H25ClF3N5O6 — CID 10794755

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

methyl (8S)-8-(chloromethyl)-4-hydroxy-6-[5-[(8-methoxyisoquinoline-3-carbonyl)amino]-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate (PubChem CID 10794755) has the molecular formula C34H25ClF3N5O6 and a molecular weight of 692.05 g/mol. Its IUPAC name is methyl (8S)-8-(chloromethyl)-4-hydroxy-6-[5-[(8-methoxyisoquinoline-3-carbonyl)amino]-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate.

Molecular Properties

• Compound Name: methyl (8S)-8-(chloromethyl)-4-hydroxy-6-[5-[(8-methoxyisoquinoline-3-carbonyl)amino]-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
• PubChem CID: 10794755
• Molecular Formula: C34H25ClF3N5O6
• Molecular Weight: 692.05 g/mol
• Exact Mass: 691.14
• IUPAC Name: methyl (8S)-8-(chloromethyl)-4-hydroxy-6-[5-[(8-methoxyisoquinoline-3-carbonyl)amino]-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
• SMILES: COC(=O)c1c(C(F)(F)F)[nH]c2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1cc2cc(NC(=O)c3cc4cccc(OC)c4cn3)ccc2[nH]1
• InChI: InChI=1S/C34H25ClF3N5O6/c1-48-25-5-3-4-15-9-21(39-13-19(15)25)31(45)40-18-6-7-20-16(8-18)10-22(41-20)32(46)43-14-17(12-35)26-23(43)11-24(44)29-27(26)28(33(47)49-2)30(42-29)34(36,37)38/h3-11,13,17,41-42,44H,12,14H2,1-2H3,(H,40,45)/t17-/m1/s1
• InChIKey: BSVODZICKHDGHM-QGZVFWFLSA-N
• XLogP: 6.95
• TPSA: 149.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.05
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	4
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-[(8-methoxyisoquinoline-3-carbonyl)amino]-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?

The IUPAC name of methyl (8S)-8-(chloromethyl)-4-hydroxy-6-[5-[(8-methoxyisoquinoline-3-carbonyl)amino]-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate (CID 10794755) is methyl (8S)-8-(chloromethyl)-4-hydroxy-6-[5-[(8-methoxyisoquinoline-3-carbonyl)amino]-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate.

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

The canonical SMILES for methyl (8S)-8-(chloromethyl)-4-hydroxy-6-[5-[(8-methoxyisoquinoline-3-carbonyl)amino]-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate is COC(=O)c1c(C(F)(F)F)[nH]c2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1cc2cc(NC(=O)c3cc4cccc(OC)c4cn3)ccc2[nH]1.

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

The InChIKey is BSVODZICKHDGHM-QGZVFWFLSA-N. The full InChI is InChI=1S/C34H25ClF3N5O6/c1-48-25-5-3-4-15-9-21(39-13-19(15)25)31(45)40-18-6-7-20-16(8-18)10-22(41-20)32(46)43-14-17(12-35)26-23(43)11-24(44)29-27(26)28(33(47)49-2)30(42-29)34(36,37)38/h3-11,13,17,41-42,44H,12,14H2,1-2H3,(H,40,45)/t17-/m1/s1.

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

methyl (8S)-8-(chloromethyl)-4-hydroxy-6-[5-[(8-methoxyisoquinoline-3-carbonyl)amino]-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate has a molecular weight of 692.05 g/mol, XLogP of 6.95, 6 rotatable bonds, 4 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-[(8-methoxyisoquinoline-3-carbonyl)amino]-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate is sourced from PubChem (CID 10794755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).