methyl 6-[2-[4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylate

C27H25F4NO4 — CID 157298314

IUPACmethyl 6-[2-[4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylate
SMILESCOC(=O)C1CC2(CC(CC(=O)c3ccc(F)c4ccn(Cc5ccc(OC(F)(F)F)cc5)c34)C2)C1
InChIInChI=1S/C27H25F4NO4/c1-35-25(34)18-13-26(14-18)11-17(12-26)10-23(33)21-6-7-22(28)20-8-9-32(24(20)21)15-16-2-4-19(5-3-16)36-27(29,30)31/h2-9,17-18H,10-15H2,1H3
InChIKeyDVRHCYLNOYDAIU-UHFFFAOYSA-N
MW503.49 g/mol
LogP6.28
Rot. Bonds7

About methyl 6-[2-[4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylate

methyl 6-[2-[4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylate (PubChem CID 157298314) has the molecular formula C27H25F4NO4 and a molecular weight of 503.49 g/mol. Its IUPAC name is methyl 6-[2-[4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-[4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylate
PubChem CID157298314
Molecular FormulaC27H25F4NO4
Molecular Weight503.49 g/mol
Exact Mass503.17
IUPAC Namemethyl 6-[2-[4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylate
SMILESCOC(=O)C1CC2(CC(CC(=O)c3ccc(F)c4ccn(Cc5ccc(OC(F)(F)F)cc5)c34)C2)C1
InChIInChI=1S/C27H25F4NO4/c1-35-25(34)18-13-26(14-18)11-17(12-26)10-23(33)21-6-7-22(28)20-8-9-32(24(20)21)15-16-2-4-19(5-3-16)36-27(29,30)31/h2-9,17-18H,10-15H2,1H3
InChIKeyDVRHCYLNOYDAIU-UHFFFAOYSA-N
XLogP6.28
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.49
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-[4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylate?
The IUPAC name of methyl 6-[2-[4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylate (CID 157298314) is methyl 6-[2-[4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for methyl 6-[2-[4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylate?
The canonical SMILES for methyl 6-[2-[4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylate is COC(=O)C1CC2(CC(CC(=O)c3ccc(F)c4ccn(Cc5ccc(OC(F)(F)F)cc5)c34)C2)C1.
What is the InChIKey of methyl 6-[2-[4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylate?
The InChIKey is DVRHCYLNOYDAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4NO4/c1-35-25(34)18-13-26(14-18)11-17(12-26)10-23(33)21-6-7-22(28)20-8-9-32(24(20)21)15-16-2-4-19(5-3-16)36-27(29,30)31/h2-9,17-18H,10-15H2,1H3.
What are the key properties of methyl 6-[2-[4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylate?
methyl 6-[2-[4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylate has a molecular weight of 503.49 g/mol, XLogP of 6.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-[4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-7-yl]-2-oxoethyl]spiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 157298314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).