methyl 2-[1',3',3'-trimethyl-5'-(trifluoromethyl)spiro[chromene-2,2'-indole]-6-yl]acetate

C23H22F3NO3 — CID 170384327

IUPACmethyl 2-[1',3',3'-trimethyl-5'-(trifluoromethyl)spiro[chromene-2,2'-indole]-6-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)C=CC1(O2)N(C)c2ccc(C(F)(F)F)cc2C1(C)C
InChIInChI=1S/C23H22F3NO3/c1-21(2)17-13-16(23(24,25)26)6-7-18(17)27(3)22(21)10-9-15-11-14(12-20(28)29-4)5-8-19(15)30-22/h5-11,13H,12H2,1-4H3
InChIKeyGGCKVBFBSRBHEZ-UHFFFAOYSA-N
MW417.43 g/mol
LogP4.95
Rot. Bonds2

About methyl 2-[1',3',3'-trimethyl-5'-(trifluoromethyl)spiro[chromene-2,2'-indole]-6-yl]acetate

methyl 2-[1',3',3'-trimethyl-5'-(trifluoromethyl)spiro[chromene-2,2'-indole]-6-yl]acetate (PubChem CID 170384327) has the molecular formula C23H22F3NO3 and a molecular weight of 417.43 g/mol. Its IUPAC name is methyl 2-[1',3',3'-trimethyl-5'-(trifluoromethyl)spiro[chromene-2,2'-indole]-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1',3',3'-trimethyl-5'-(trifluoromethyl)spiro[chromene-2,2'-indole]-6-yl]acetate
PubChem CID170384327
Molecular FormulaC23H22F3NO3
Molecular Weight417.43 g/mol
Exact Mass417.16
IUPAC Namemethyl 2-[1',3',3'-trimethyl-5'-(trifluoromethyl)spiro[chromene-2,2'-indole]-6-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)C=CC1(O2)N(C)c2ccc(C(F)(F)F)cc2C1(C)C
InChIInChI=1S/C23H22F3NO3/c1-21(2)17-13-16(23(24,25)26)6-7-18(17)27(3)22(21)10-9-15-11-14(12-20(28)29-4)5-8-19(15)30-22/h5-11,13H,12H2,1-4H3
InChIKeyGGCKVBFBSRBHEZ-UHFFFAOYSA-N
XLogP4.95
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1',3',3'-trimethyl-5'-(trifluoromethyl)spiro[chromene-2,2'-indole]-6-yl]acetate?
The IUPAC name of methyl 2-[1',3',3'-trimethyl-5'-(trifluoromethyl)spiro[chromene-2,2'-indole]-6-yl]acetate (CID 170384327) is methyl 2-[1',3',3'-trimethyl-5'-(trifluoromethyl)spiro[chromene-2,2'-indole]-6-yl]acetate.
What is the SMILES notation for methyl 2-[1',3',3'-trimethyl-5'-(trifluoromethyl)spiro[chromene-2,2'-indole]-6-yl]acetate?
The canonical SMILES for methyl 2-[1',3',3'-trimethyl-5'-(trifluoromethyl)spiro[chromene-2,2'-indole]-6-yl]acetate is COC(=O)Cc1ccc2c(c1)C=CC1(O2)N(C)c2ccc(C(F)(F)F)cc2C1(C)C.
What is the InChIKey of methyl 2-[1',3',3'-trimethyl-5'-(trifluoromethyl)spiro[chromene-2,2'-indole]-6-yl]acetate?
The InChIKey is GGCKVBFBSRBHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO3/c1-21(2)17-13-16(23(24,25)26)6-7-18(17)27(3)22(21)10-9-15-11-14(12-20(28)29-4)5-8-19(15)30-22/h5-11,13H,12H2,1-4H3.
What are the key properties of methyl 2-[1',3',3'-trimethyl-5'-(trifluoromethyl)spiro[chromene-2,2'-indole]-6-yl]acetate?
methyl 2-[1',3',3'-trimethyl-5'-(trifluoromethyl)spiro[chromene-2,2'-indole]-6-yl]acetate has a molecular weight of 417.43 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1',3',3'-trimethyl-5'-(trifluoromethyl)spiro[chromene-2,2'-indole]-6-yl]acetate is sourced from PubChem (CID 170384327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).