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

C35H29ClF3N5O8 — CID 11803112

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

methyl 8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-6-[5-[(5,6,7-trimethoxy-1H-indole-2-carbonyl)amino]-1H-indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate (PubChem CID 11803112) has the molecular formula C35H29ClF3N5O8 and a molecular weight of 740.09 g/mol. Its IUPAC name is methyl 8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-6-[5-[(5,6,7-trimethoxy-1H-indole-2-carbonyl)amino]-1H-indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate.

Molecular Properties

• Compound Name: methyl 8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-6-[5-[(5,6,7-trimethoxy-1H-indole-2-carbonyl)amino]-1H-indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
• PubChem CID: 11803112
• Molecular Formula: C35H29ClF3N5O8
• Molecular Weight: 740.09 g/mol
• Exact Mass: 739.17
• IUPAC Name: methyl 8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-6-[5-[(5,6,7-trimethoxy-1H-indole-2-carbonyl)amino]-1H-indole-2-carbonyl]-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(CCl)CN3C(=O)c1cc2cc(NC(=O)c3cc4cc(OC)c(OC)c(OC)c4[nH]3)ccc2[nH]1
• InChI: InChI=1S/C35H29ClF3N5O8/c1-49-23-10-15-9-19(42-27(15)30(51-3)29(23)50-2)32(46)40-17-5-6-18-14(7-17)8-20(41-18)33(47)44-13-16(12-36)24-21(44)11-22(45)28-25(24)26(34(48)52-4)31(43-28)35(37,38)39/h5-11,16,41-43,45H,12-13H2,1-4H3,(H,40,46)
• InChIKey: DVWKWYSAACQMTE-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 171.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.09
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-6-[5-[(5,6,7-trimethoxy-1H-indole-2-carbonyl)amino]-1H-indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate (CID 11803112) is methyl 8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-6-[5-[(5,6,7-trimethoxy-1H-indole-2-carbonyl)amino]-1H-indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate.

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

The canonical SMILES for methyl 8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-6-[5-[(5,6,7-trimethoxy-1H-indole-2-carbonyl)amino]-1H-indole-2-carbonyl]-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(CCl)CN3C(=O)c1cc2cc(NC(=O)c3cc4cc(OC)c(OC)c(OC)c4[nH]3)ccc2[nH]1.

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

The InChIKey is DVWKWYSAACQMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29ClF3N5O8/c1-49-23-10-15-9-19(42-27(15)30(51-3)29(23)50-2)32(46)40-17-5-6-18-14(7-17)8-20(41-18)33(47)44-13-16(12-36)24-21(44)11-22(45)28-25(24)26(34(48)52-4)31(43-28)35(37,38)39/h5-11,16,41-43,45H,12-13H2,1-4H3,(H,40,46).

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

methyl 8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-6-[5-[(5,6,7-trimethoxy-1H-indole-2-carbonyl)amino]-1H-indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate has a molecular weight of 740.09 g/mol, XLogP of 6.90, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 8-(chloromethyl)-4-hydroxy-2-(trifluoromethyl)-6-[5-[(5,6,7-trimethoxy-1H-indole-2-carbonyl)amino]-1H-indole-2-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate is sourced from PubChem (CID 11803112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).