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

C23H16F3N3O4 — CID 46888155

IUPACmethyl (1R,12S)-7-oxo-10-[5-(trifluoromethyl)-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(C(F)(F)F)ccc4[nH]3)C[C@H]3C[C@]123
InChIInChI=1S/C23H16F3N3O4/c1-33-21(32)16-6-13-19(28-16)17(30)7-18-22(13)8-12(22)9-29(18)20(31)15-5-10-4-11(23(24,25)26)2-3-14(10)27-15/h2-7,12,27-28H,8-9H2,1H3/t12-,22-/m1/s1
InChIKeyRKNGSYMRNKPXOR-VERVWZFWSA-N
MW455.39 g/mol
LogP3.80
Rot. Bonds2

About methyl (1R,12S)-7-oxo-10-[5-(trifluoromethyl)-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-(trifluoromethyl)-1H-indole-2-carbonyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate (PubChem CID 46888155) has the molecular formula C23H16F3N3O4 and a molecular weight of 455.39 g/mol. Its IUPAC name is methyl (1R,12S)-7-oxo-10-[5-(trifluoromethyl)-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-(trifluoromethyl)-1H-indole-2-carbonyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate
PubChem CID46888155
Molecular FormulaC23H16F3N3O4
Molecular Weight455.39 g/mol
Exact Mass455.11
IUPAC Namemethyl (1R,12S)-7-oxo-10-[5-(trifluoromethyl)-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(C(F)(F)F)ccc4[nH]3)C[C@H]3C[C@]123
InChIInChI=1S/C23H16F3N3O4/c1-33-21(32)16-6-13-19(28-16)17(30)7-18-22(13)8-12(22)9-29(18)20(31)15-5-10-4-11(23(24,25)26)2-3-14(10)27-15/h2-7,12,27-28H,8-9H2,1H3/t12-,22-/m1/s1
InChIKeyRKNGSYMRNKPXOR-VERVWZFWSA-N
XLogP3.80
TPSA95.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.39
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (1R,12S)-7-oxo-10-[5-(trifluoromethyl)-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-(trifluoromethyl)-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-(trifluoromethyl)-1H-indole-2-carbonyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate (CID 46888155) is methyl (1R,12S)-7-oxo-10-[5-(trifluoromethyl)-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-(trifluoromethyl)-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-(trifluoromethyl)-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(C(F)(F)F)ccc4[nH]3)C[C@H]3C[C@]123.
What is the InChIKey of methyl (1R,12S)-7-oxo-10-[5-(trifluoromethyl)-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 RKNGSYMRNKPXOR-VERVWZFWSA-N. The full InChI is InChI=1S/C23H16F3N3O4/c1-33-21(32)16-6-13-19(28-16)17(30)7-18-22(13)8-12(22)9-29(18)20(31)15-5-10-4-11(23(24,25)26)2-3-14(10)27-15/h2-7,12,27-28H,8-9H2,1H3/t12-,22-/m1/s1.
What are the key properties of methyl (1R,12S)-7-oxo-10-[5-(trifluoromethyl)-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-(trifluoromethyl)-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 455.39 g/mol, XLogP of 3.80, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,12S)-7-oxo-10-[5-(trifluoromethyl)-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 46888155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).