methyl 1-[6-(trifluoromethyl)spiro[3H-furo[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]indole-3-carboxylate

C42H34F6N4O6 — CID 139048414

IUPACmethyl 1-[6-(trifluoromethyl)spiro[3H-furo[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]indole-3-carboxylate
SMILESCOC(=O)c1cn(-c2cc(C(F)(F)F)nc3c2CC2(CCC2)O3)c2ccccc12.COC(=O)c1cn(-c2cc(C(F)(F)F)nc3c2CC2(CCC2)O3)c2ccccc12
InChIInChI=1S/2C21H17F3N2O3/c2*1-28-19(27)14-11-26(15-6-3-2-5-12(14)15)16-9-17(21(22,23)24)25-18-13(16)10-20(29-18)7-4-8-20/h2*2-3,5-6,9,11H,4,7-8,10H2,1H3
InChIKeyCJNLPUGCUBGNIX-UHFFFAOYSA-N
MW804.74 g/mol
LogP9.38
Rot. Bonds4

About methyl 1-[6-(trifluoromethyl)spiro[3H-furo[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]indole-3-carboxylate

methyl 1-[6-(trifluoromethyl)spiro[3H-furo[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]indole-3-carboxylate (PubChem CID 139048414) has the molecular formula C42H34F6N4O6 and a molecular weight of 804.74 g/mol. Its IUPAC name is methyl 1-[6-(trifluoromethyl)spiro[3H-furo[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[6-(trifluoromethyl)spiro[3H-furo[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]indole-3-carboxylate
PubChem CID139048414
Molecular FormulaC42H34F6N4O6
Molecular Weight804.74 g/mol
Exact Mass804.24
IUPAC Namemethyl 1-[6-(trifluoromethyl)spiro[3H-furo[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]indole-3-carboxylate
SMILESCOC(=O)c1cn(-c2cc(C(F)(F)F)nc3c2CC2(CCC2)O3)c2ccccc12.COC(=O)c1cn(-c2cc(C(F)(F)F)nc3c2CC2(CCC2)O3)c2ccccc12
InChIInChI=1S/2C21H17F3N2O3/c2*1-28-19(27)14-11-26(15-6-3-2-5-12(14)15)16-9-17(21(22,23)24)25-18-13(16)10-20(29-18)7-4-8-20/h2*2-3,5-6,9,11H,4,7-8,10H2,1H3
InChIKeyCJNLPUGCUBGNIX-UHFFFAOYSA-N
XLogP9.38
TPSA106.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.74
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 1-[6-(trifluoromethyl)spiro[3H-furo[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]indole-3-carboxylate with MolForge

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Related Compounds

methyl 1-[6-(trifluoromethyl)spiro[3H-furo[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]indole-3-carboxylate
CID 132557632
methyl 1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate
CID 24895075
dimethyl 5-(3-methoxycarbonylindol-1-yl)-6-phenyl-1,3-dihydroindene-2,2-dicarboxylate
CID 122373152
methyl 1-(oxolan-2-yl)indole-3-carboxylate
CID 122385558
methyl 1-(1-methylpyrazol-4-yl)indole-3-carboxylate
CID 86708891
methyl 1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indole-3-carboxylate
CID 24959893
methyl 1-(3-fluoro-5-methoxyphenyl)indole-3-carboxylate
CID 178035422
methyl 1-[6-phenyl-2,2-bis(prop-2-ynyl)-1,3-dihydroinden-5-yl]indole-3-carboxylate
CID 122373149
methyl 8-bromo-2-(trifluoromethyl)quinoline-4-carboxylate
CID 10892971
methyl 1-(2-methoxy-4-pyridinyl)indole-3-carboxylate
CID 178035448
methyl 1-quinolin-6-ylindole-3-carboxylate
CID 68969653
methyl 1-oxo-2-[4-(trifluoromethyl)phenyl]isoquinoline-4-carboxylate
CID 177224176

Frequently Asked Questions

What is the IUPAC name of methyl 1-[6-(trifluoromethyl)spiro[3H-furo[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]indole-3-carboxylate?
The IUPAC name of methyl 1-[6-(trifluoromethyl)spiro[3H-furo[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]indole-3-carboxylate (CID 139048414) is methyl 1-[6-(trifluoromethyl)spiro[3H-furo[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]indole-3-carboxylate.
What is the SMILES notation for methyl 1-[6-(trifluoromethyl)spiro[3H-furo[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]indole-3-carboxylate?
The canonical SMILES for methyl 1-[6-(trifluoromethyl)spiro[3H-furo[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]indole-3-carboxylate is COC(=O)c1cn(-c2cc(C(F)(F)F)nc3c2CC2(CCC2)O3)c2ccccc12.COC(=O)c1cn(-c2cc(C(F)(F)F)nc3c2CC2(CCC2)O3)c2ccccc12.
What is the InChIKey of methyl 1-[6-(trifluoromethyl)spiro[3H-furo[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]indole-3-carboxylate?
The InChIKey is CJNLPUGCUBGNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H17F3N2O3/c2*1-28-19(27)14-11-26(15-6-3-2-5-12(14)15)16-9-17(21(22,23)24)25-18-13(16)10-20(29-18)7-4-8-20/h2*2-3,5-6,9,11H,4,7-8,10H2,1H3.
What are the key properties of methyl 1-[6-(trifluoromethyl)spiro[3H-furo[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]indole-3-carboxylate?
methyl 1-[6-(trifluoromethyl)spiro[3H-furo[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]indole-3-carboxylate has a molecular weight of 804.74 g/mol, XLogP of 9.38, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[6-(trifluoromethyl)spiro[3H-furo[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]indole-3-carboxylate is sourced from PubChem (CID 139048414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).