methyl (1R,12S)-7-oxo-10-[5-(trifluoromethoxy)-1H-indole-2-carbonyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate

C23H16F3N3O5 — CID 46888154

IUPACmethyl (1R,12S)-7-oxo-10-[5-(trifluoromethoxy)-1H-indole-2-carbonyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate
SMILESCOC(=O)c1cc2c([nH]1)C(=O)C=C1N(C(=O)c3cc4cc(OC(F)(F)F)ccc4[nH]3)C[C@H]3C[C@]123
InChIInChI=1S/C23H16F3N3O5/c1-33-21(32)16-6-13-19(28-16)17(30)7-18-22(13)8-11(22)9-29(18)20(31)15-5-10-4-12(34-23(24,25)26)2-3-14(10)27-15/h2-7,11,27-28H,8-9H2,1H3/t11-,22-/m1/s1
InChIKeyJFUBVSYZIMIEHF-RKFFSXRUSA-N
MW471.39 g/mol
LogP3.68
Rot. Bonds3

About methyl (1R,12S)-7-oxo-10-[5-(trifluoromethoxy)-1H-indole-2-carbonyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate

methyl (1R,12S)-7-oxo-10-[5-(trifluoromethoxy)-1H-indole-2-carbonyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate (PubChem CID 46888154) has the molecular formula C23H16F3N3O5 and a molecular weight of 471.39 g/mol. Its IUPAC name is methyl (1R,12S)-7-oxo-10-[5-(trifluoromethoxy)-1H-indole-2-carbonyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1R,12S)-7-oxo-10-[5-(trifluoromethoxy)-1H-indole-2-carbonyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate
PubChem CID46888154
Molecular FormulaC23H16F3N3O5
Molecular Weight471.39 g/mol
Exact Mass471.10
IUPAC Namemethyl (1R,12S)-7-oxo-10-[5-(trifluoromethoxy)-1H-indole-2-carbonyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate
SMILESCOC(=O)c1cc2c([nH]1)C(=O)C=C1N(C(=O)c3cc4cc(OC(F)(F)F)ccc4[nH]3)C[C@H]3C[C@]123
InChIInChI=1S/C23H16F3N3O5/c1-33-21(32)16-6-13-19(28-16)17(30)7-18-22(13)8-11(22)9-29(18)20(31)15-5-10-4-12(34-23(24,25)26)2-3-14(10)27-15/h2-7,11,27-28H,8-9H2,1H3/t11-,22-/m1/s1
InChIKeyJFUBVSYZIMIEHF-RKFFSXRUSA-N
XLogP3.68
TPSA104.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.39
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (1R,12S)-7-oxo-10-[5-(trifluoromethoxy)-1H-indole-2-carbonyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,12S)-7-oxo-10-[5-(trifluoromethoxy)-1H-indole-2-carbonyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate?
The IUPAC name of methyl (1R,12S)-7-oxo-10-[5-(trifluoromethoxy)-1H-indole-2-carbonyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate (CID 46888154) is methyl (1R,12S)-7-oxo-10-[5-(trifluoromethoxy)-1H-indole-2-carbonyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate.
What is the SMILES notation for methyl (1R,12S)-7-oxo-10-[5-(trifluoromethoxy)-1H-indole-2-carbonyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate?
The canonical SMILES for methyl (1R,12S)-7-oxo-10-[5-(trifluoromethoxy)-1H-indole-2-carbonyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate is COC(=O)c1cc2c([nH]1)C(=O)C=C1N(C(=O)c3cc4cc(OC(F)(F)F)ccc4[nH]3)C[C@H]3C[C@]123.
What is the InChIKey of methyl (1R,12S)-7-oxo-10-[5-(trifluoromethoxy)-1H-indole-2-carbonyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate?
The InChIKey is JFUBVSYZIMIEHF-RKFFSXRUSA-N. The full InChI is InChI=1S/C23H16F3N3O5/c1-33-21(32)16-6-13-19(28-16)17(30)7-18-22(13)8-11(22)9-29(18)20(31)15-5-10-4-12(34-23(24,25)26)2-3-14(10)27-15/h2-7,11,27-28H,8-9H2,1H3/t11-,22-/m1/s1.
What are the key properties of methyl (1R,12S)-7-oxo-10-[5-(trifluoromethoxy)-1H-indole-2-carbonyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate?
methyl (1R,12S)-7-oxo-10-[5-(trifluoromethoxy)-1H-indole-2-carbonyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate has a molecular weight of 471.39 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,12S)-7-oxo-10-[5-(trifluoromethoxy)-1H-indole-2-carbonyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate is sourced from PubChem (CID 46888154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).