methyl N-[2-[(3R,3'S,4'R)-1-methyl-2,2'-dioxo-4'-(trifluoromethyl)spiro[indole-3,5'-oxolane]-3'-yl]phenyl]carbamate

C21H17F3N2O5 — CID 138963914

IUPACmethyl N-[2-[(3R,3'S,4'R)-1-methyl-2,2'-dioxo-4'-(trifluoromethyl)spiro[indole-3,5'-oxolane]-3'-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccccc1[C@H]1C(=O)O[C@]2(C(=O)N(C)c3ccccc32)[C@@H]1C(F)(F)F
InChIInChI=1S/C21H17F3N2O5/c1-26-14-10-6-4-8-12(14)20(18(26)28)16(21(22,23)24)15(17(27)31-20)11-7-3-5-9-13(11)25-19(29)30-2/h3-10,15-16H,1-2H3,(H,25,29)/t15-,16-,20+/m1/s1
InChIKeyAJNMMTYDGTVZKT-QINHECLXSA-N
MW434.37 g/mol
LogP3.56
Rot. Bonds2

About methyl N-[2-[(3R,3'S,4'R)-1-methyl-2,2'-dioxo-4'-(trifluoromethyl)spiro[indole-3,5'-oxolane]-3'-yl]phenyl]carbamate

methyl N-[2-[(3R,3'S,4'R)-1-methyl-2,2'-dioxo-4'-(trifluoromethyl)spiro[indole-3,5'-oxolane]-3'-yl]phenyl]carbamate (PubChem CID 138963914) has the molecular formula C21H17F3N2O5 and a molecular weight of 434.37 g/mol. Its IUPAC name is methyl N-[2-[(3R,3'S,4'R)-1-methyl-2,2'-dioxo-4'-(trifluoromethyl)spiro[indole-3,5'-oxolane]-3'-yl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[(3R,3'S,4'R)-1-methyl-2,2'-dioxo-4'-(trifluoromethyl)spiro[indole-3,5'-oxolane]-3'-yl]phenyl]carbamate
PubChem CID138963914
Molecular FormulaC21H17F3N2O5
Molecular Weight434.37 g/mol
Exact Mass434.11
IUPAC Namemethyl N-[2-[(3R,3'S,4'R)-1-methyl-2,2'-dioxo-4'-(trifluoromethyl)spiro[indole-3,5'-oxolane]-3'-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccccc1[C@H]1C(=O)O[C@]2(C(=O)N(C)c3ccccc32)[C@@H]1C(F)(F)F
InChIInChI=1S/C21H17F3N2O5/c1-26-14-10-6-4-8-12(14)20(18(26)28)16(21(22,23)24)15(17(27)31-20)11-7-3-5-9-13(11)25-19(29)30-2/h3-10,15-16H,1-2H3,(H,25,29)/t15-,16-,20+/m1/s1
InChIKeyAJNMMTYDGTVZKT-QINHECLXSA-N
XLogP3.56
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(3R,3'S,4'R)-1-methyl-2,2'-dioxo-4'-(trifluoromethyl)spiro[indole-3,5'-oxolane]-3'-yl]phenyl]carbamate?
The IUPAC name of methyl N-[2-[(3R,3'S,4'R)-1-methyl-2,2'-dioxo-4'-(trifluoromethyl)spiro[indole-3,5'-oxolane]-3'-yl]phenyl]carbamate (CID 138963914) is methyl N-[2-[(3R,3'S,4'R)-1-methyl-2,2'-dioxo-4'-(trifluoromethyl)spiro[indole-3,5'-oxolane]-3'-yl]phenyl]carbamate.
What is the SMILES notation for methyl N-[2-[(3R,3'S,4'R)-1-methyl-2,2'-dioxo-4'-(trifluoromethyl)spiro[indole-3,5'-oxolane]-3'-yl]phenyl]carbamate?
The canonical SMILES for methyl N-[2-[(3R,3'S,4'R)-1-methyl-2,2'-dioxo-4'-(trifluoromethyl)spiro[indole-3,5'-oxolane]-3'-yl]phenyl]carbamate is COC(=O)Nc1ccccc1[C@H]1C(=O)O[C@]2(C(=O)N(C)c3ccccc32)[C@@H]1C(F)(F)F.
What is the InChIKey of methyl N-[2-[(3R,3'S,4'R)-1-methyl-2,2'-dioxo-4'-(trifluoromethyl)spiro[indole-3,5'-oxolane]-3'-yl]phenyl]carbamate?
The InChIKey is AJNMMTYDGTVZKT-QINHECLXSA-N. The full InChI is InChI=1S/C21H17F3N2O5/c1-26-14-10-6-4-8-12(14)20(18(26)28)16(21(22,23)24)15(17(27)31-20)11-7-3-5-9-13(11)25-19(29)30-2/h3-10,15-16H,1-2H3,(H,25,29)/t15-,16-,20+/m1/s1.
What are the key properties of methyl N-[2-[(3R,3'S,4'R)-1-methyl-2,2'-dioxo-4'-(trifluoromethyl)spiro[indole-3,5'-oxolane]-3'-yl]phenyl]carbamate?
methyl N-[2-[(3R,3'S,4'R)-1-methyl-2,2'-dioxo-4'-(trifluoromethyl)spiro[indole-3,5'-oxolane]-3'-yl]phenyl]carbamate has a molecular weight of 434.37 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[(3R,3'S,4'R)-1-methyl-2,2'-dioxo-4'-(trifluoromethyl)spiro[indole-3,5'-oxolane]-3'-yl]phenyl]carbamate is sourced from PubChem (CID 138963914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).