[1-(cyclobutadienyl)-8-methyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate

C19H16F3NO3 — CID 90833999

IUPAC[1-(cyclobutadienyl)-8-methyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate
SMILESCC(=O)OC1(C2=CC=C2)OCCc2c1[nH]c1c(C)ccc(C(F)(F)F)c21
InChIInChI=1S/C19H16F3NO3/c1-10-6-7-14(19(20,21)22)15-13-8-9-25-18(26-11(2)24,12-4-3-5-12)17(13)23-16(10)15/h3-7,23H,8-9H2,1-2H3
InChIKeyATXBSYMCTBHTFC-UHFFFAOYSA-N
MW363.34 g/mol
LogP4.28
Rot. Bonds2

About [1-(cyclobutadienyl)-8-methyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate

[1-(cyclobutadienyl)-8-methyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate (PubChem CID 90833999) has the molecular formula C19H16F3NO3 and a molecular weight of 363.34 g/mol. Its IUPAC name is [1-(cyclobutadienyl)-8-methyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate.

Molecular Properties

Compound Name[1-(cyclobutadienyl)-8-methyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate
PubChem CID90833999
Molecular FormulaC19H16F3NO3
Molecular Weight363.34 g/mol
Exact Mass363.11
IUPAC Name[1-(cyclobutadienyl)-8-methyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate
SMILESCC(=O)OC1(C2=CC=C2)OCCc2c1[nH]c1c(C)ccc(C(F)(F)F)c21
InChIInChI=1S/C19H16F3NO3/c1-10-6-7-14(19(20,21)22)15-13-8-9-25-18(26-11(2)24,12-4-3-5-12)17(13)23-16(10)15/h3-7,23H,8-9H2,1-2H3
InChIKeyATXBSYMCTBHTFC-UHFFFAOYSA-N
XLogP4.28
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S)-5-cyano-1-(cyclobutadienyl)-8-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate
CID 91010540
[1-butyl-8-methyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate
CID 91411087
[5,6-dichloro-1-(cyclobutadienyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate
CID 91492986
2-[8-methyl-1-propyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
CID 21099109
2-[8-fluoro-1-propyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
CID 21099105
(5-chloro-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate
CID 91041383
(5,8-dibromo-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate
CID 91370834
[2-[5,8-dichloro-1-(cyclobutadienyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetyl] 2-(5,8-dichloro-1-cyclopropyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate
CID 91272702
(5,6,8-trichloro-1-propan-2-yl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate
CID 90697309
4-O-[1-ethyl-8-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] 1-O-[1-methyl-8-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] butanedioate
CID 91361777
2-[(1R)-1-butan-2-yl-5-chloro-8-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
CID 90965612
2-[5-cyano-8-methyl-1-(methylsulfanylmethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
CID 21099060

Frequently Asked Questions

What is the IUPAC name of [1-(cyclobutadienyl)-8-methyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate?
The IUPAC name of [1-(cyclobutadienyl)-8-methyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate (CID 90833999) is [1-(cyclobutadienyl)-8-methyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate.
What is the SMILES notation for [1-(cyclobutadienyl)-8-methyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate?
The canonical SMILES for [1-(cyclobutadienyl)-8-methyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate is CC(=O)OC1(C2=CC=C2)OCCc2c1[nH]c1c(C)ccc(C(F)(F)F)c21.
What is the InChIKey of [1-(cyclobutadienyl)-8-methyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate?
The InChIKey is ATXBSYMCTBHTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO3/c1-10-6-7-14(19(20,21)22)15-13-8-9-25-18(26-11(2)24,12-4-3-5-12)17(13)23-16(10)15/h3-7,23H,8-9H2,1-2H3.
What are the key properties of [1-(cyclobutadienyl)-8-methyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate?
[1-(cyclobutadienyl)-8-methyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate has a molecular weight of 363.34 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclobutadienyl)-8-methyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate is sourced from PubChem (CID 90833999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).