ethyl 2-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methyl-8-(trifluoromethyl)furo[2,3-g]indazole-7-carboxylate

C19H19F3N2O5 — CID 164907417

IUPACethyl 2-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methyl-8-(trifluoromethyl)furo[2,3-g]indazole-7-carboxylate
SMILESCCOC(=O)c1oc2cc(C)c3cn(C[C@H]4COCCO4)nc3c2c1C(F)(F)F
InChIInChI=1S/C19H19F3N2O5/c1-3-27-18(25)17-15(19(20,21)22)14-13(29-17)6-10(2)12-8-24(23-16(12)14)7-11-9-26-4-5-28-11/h6,8,11H,3-5,7,9H2,1-2H3/t11-/m0/s1
InChIKeyLEDAOXMTNOFPAV-NSHDSACASA-N
MW412.36 g/mol
LogP3.70
Rot. Bonds4

About ethyl 2-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methyl-8-(trifluoromethyl)furo[2,3-g]indazole-7-carboxylate

ethyl 2-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methyl-8-(trifluoromethyl)furo[2,3-g]indazole-7-carboxylate (PubChem CID 164907417) has the molecular formula C19H19F3N2O5 and a molecular weight of 412.36 g/mol. Its IUPAC name is ethyl 2-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methyl-8-(trifluoromethyl)furo[2,3-g]indazole-7-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methyl-8-(trifluoromethyl)furo[2,3-g]indazole-7-carboxylate
PubChem CID164907417
Molecular FormulaC19H19F3N2O5
Molecular Weight412.36 g/mol
Exact Mass412.12
IUPAC Nameethyl 2-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methyl-8-(trifluoromethyl)furo[2,3-g]indazole-7-carboxylate
SMILESCCOC(=O)c1oc2cc(C)c3cn(C[C@H]4COCCO4)nc3c2c1C(F)(F)F
InChIInChI=1S/C19H19F3N2O5/c1-3-27-18(25)17-15(19(20,21)22)14-13(29-17)6-10(2)12-8-24(23-16(12)14)7-11-9-26-4-5-28-11/h6,8,11H,3-5,7,9H2,1-2H3/t11-/m0/s1
InChIKeyLEDAOXMTNOFPAV-NSHDSACASA-N
XLogP3.70
TPSA75.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methyl-8-(trifluoromethyl)furo[2,3-g]indazole-7-carboxylate?
The IUPAC name of ethyl 2-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methyl-8-(trifluoromethyl)furo[2,3-g]indazole-7-carboxylate (CID 164907417) is ethyl 2-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methyl-8-(trifluoromethyl)furo[2,3-g]indazole-7-carboxylate.
What is the SMILES notation for ethyl 2-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methyl-8-(trifluoromethyl)furo[2,3-g]indazole-7-carboxylate?
The canonical SMILES for ethyl 2-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methyl-8-(trifluoromethyl)furo[2,3-g]indazole-7-carboxylate is CCOC(=O)c1oc2cc(C)c3cn(C[C@H]4COCCO4)nc3c2c1C(F)(F)F.
What is the InChIKey of ethyl 2-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methyl-8-(trifluoromethyl)furo[2,3-g]indazole-7-carboxylate?
The InChIKey is LEDAOXMTNOFPAV-NSHDSACASA-N. The full InChI is InChI=1S/C19H19F3N2O5/c1-3-27-18(25)17-15(19(20,21)22)14-13(29-17)6-10(2)12-8-24(23-16(12)14)7-11-9-26-4-5-28-11/h6,8,11H,3-5,7,9H2,1-2H3/t11-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methyl-8-(trifluoromethyl)furo[2,3-g]indazole-7-carboxylate?
ethyl 2-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methyl-8-(trifluoromethyl)furo[2,3-g]indazole-7-carboxylate has a molecular weight of 412.36 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methyl-8-(trifluoromethyl)furo[2,3-g]indazole-7-carboxylate is sourced from PubChem (CID 164907417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).