methyl 8-(chloromethyl)-4-hydroxy-6-[5-(9H-pyrido[3,4-b]indole-3-carbonylamino)-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate

C35H24ClF3N6O5 — CID 54538168

About methyl 8-(chloromethyl)-4-hydroxy-6-[5-(9H-pyrido[3,4-b]indole-3-carbonylamino)-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate

methyl 8-(chloromethyl)-4-hydroxy-6-[5-(9H-pyrido[3,4-b]indole-3-carbonylamino)-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate (PubChem CID 54538168) has the molecular formula C35H24ClF3N6O5 and a molecular weight of 701.06 g/mol. Its IUPAC name is methyl 8-(chloromethyl)-4-hydroxy-6-[5-(9H-pyrido[3,4-b]indole-3-carbonylamino)-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate.

Molecular Properties

• Compound Name: methyl 8-(chloromethyl)-4-hydroxy-6-[5-(9H-pyrido[3,4-b]indole-3-carbonylamino)-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
• PubChem CID: 54538168
• Molecular Formula: C35H24ClF3N6O5
• Molecular Weight: 701.06 g/mol
• Exact Mass: 700.14
• IUPAC Name: methyl 8-(chloromethyl)-4-hydroxy-6-[5-(9H-pyrido[3,4-b]indole-3-carbonylamino)-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(CCl)CN3C(=O)c1cc2cc(NC(=O)c3cc4c(cn3)[nH]c3ccccc34)ccc2[nH]1
• InChI: InChI=1S/C35H24ClF3N6O5/c1-50-34(49)29-28-27-16(12-36)14-45(25(27)11-26(46)30(28)44-31(29)35(37,38)39)33(48)23-9-15-8-17(6-7-20(15)42-23)41-32(47)22-10-19-18-4-2-3-5-21(18)43-24(19)13-40-22/h2-11,13,16,42-44,46H,12,14H2,1H3,(H,41,47)
• InChIKey: ZBGDWVUFLFCLLX-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 156.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.06
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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-6-[5-(9H-pyrido[3,4-b]indole-3-carbonylamino)-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?

The IUPAC name of methyl 8-(chloromethyl)-4-hydroxy-6-[5-(9H-pyrido[3,4-b]indole-3-carbonylamino)-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate (CID 54538168) is methyl 8-(chloromethyl)-4-hydroxy-6-[5-(9H-pyrido[3,4-b]indole-3-carbonylamino)-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate.

What is the SMILES notation for methyl 8-(chloromethyl)-4-hydroxy-6-[5-(9H-pyrido[3,4-b]indole-3-carbonylamino)-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?

The canonical SMILES for methyl 8-(chloromethyl)-4-hydroxy-6-[5-(9H-pyrido[3,4-b]indole-3-carbonylamino)-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(CCl)CN3C(=O)c1cc2cc(NC(=O)c3cc4c(cn3)[nH]c3ccccc34)ccc2[nH]1.

What is the InChIKey of methyl 8-(chloromethyl)-4-hydroxy-6-[5-(9H-pyrido[3,4-b]indole-3-carbonylamino)-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?

The InChIKey is ZBGDWVUFLFCLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24ClF3N6O5/c1-50-34(49)29-28-27-16(12-36)14-45(25(27)11-26(46)30(28)44-31(29)35(37,38)39)33(48)23-9-15-8-17(6-7-20(15)42-23)41-32(47)22-10-19-18-4-2-3-5-21(18)43-24(19)13-40-22/h2-11,13,16,42-44,46H,12,14H2,1H3,(H,41,47).

What are the key properties of methyl 8-(chloromethyl)-4-hydroxy-6-[5-(9H-pyrido[3,4-b]indole-3-carbonylamino)-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?

methyl 8-(chloromethyl)-4-hydroxy-6-[5-(9H-pyrido[3,4-b]indole-3-carbonylamino)-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate has a molecular weight of 701.06 g/mol, XLogP of 7.42, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 8-(chloromethyl)-4-hydroxy-6-[5-(9H-pyrido[3,4-b]indole-3-carbonylamino)-1H-indole-2-carbonyl]-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate is sourced from PubChem (CID 54538168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).