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

C19H22F3NO3 — CID 91411087

IUPAC[1-butyl-8-methyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate
SMILESCCCCC1(OC(C)=O)OCCc2c1[nH]c1c(C)ccc(C(F)(F)F)c21
InChIInChI=1S/C19H22F3NO3/c1-4-5-9-18(26-12(3)24)17-13(8-10-25-18)15-14(19(20,21)22)7-6-11(2)16(15)23-17/h6-7,23H,4-5,8-10H2,1-3H3
InChIKeyBDSBTARGJFYKTR-UHFFFAOYSA-N
MW369.38 g/mol
LogP4.97
Rot. Bonds4

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

[1-butyl-8-methyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate (PubChem CID 91411087) has the molecular formula C19H22F3NO3 and a molecular weight of 369.38 g/mol. Its IUPAC name is [1-butyl-8-methyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate.

Molecular Properties

Compound Name[1-butyl-8-methyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate
PubChem CID91411087
Molecular FormulaC19H22F3NO3
Molecular Weight369.38 g/mol
Exact Mass369.16
IUPAC Name[1-butyl-8-methyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate
SMILESCCCCC1(OC(C)=O)OCCc2c1[nH]c1c(C)ccc(C(F)(F)F)c21
InChIInChI=1S/C19H22F3NO3/c1-4-5-9-18(26-12(3)24)17-13(8-10-25-18)15-14(19(20,21)22)7-6-11(2)16(15)23-17/h6-7,23H,4-5,8-10H2,1-3H3
InChIKeyBDSBTARGJFYKTR-UHFFFAOYSA-N
XLogP4.97
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Launch Full Analysis

Related Compounds

2-[8-methyl-1-propyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
CID 21099109
(5-chloro-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate
CID 91041383
[1-(cyclobutadienyl)-8-methyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate
CID 90833999
(1-butyl-5-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate
CID 91106952
(5-bromo-1-butyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate
CID 90723696
2-[8-fluoro-1-propyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
CID 21099105
[8-fluoro-5-(4-methylphenyl)-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate
CID 91220763
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
[5,8-dichloro-1-(cyclopentylmethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate
CID 90798243
2-(1-ethyl-5-fluoro-8-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
CID 21099131
[(1S)-5-cyano-1-(cyclobutadienyl)-8-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate
CID 91010540
ethyl 8-bromo-3-butyl-5-methyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylate
CID 69418873

Frequently Asked Questions

What is the IUPAC name of [1-butyl-8-methyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate?
The IUPAC name of [1-butyl-8-methyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate (CID 91411087) is [1-butyl-8-methyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate.
What is the SMILES notation for [1-butyl-8-methyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate?
The canonical SMILES for [1-butyl-8-methyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate is CCCCC1(OC(C)=O)OCCc2c1[nH]c1c(C)ccc(C(F)(F)F)c21.
What is the InChIKey of [1-butyl-8-methyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate?
The InChIKey is BDSBTARGJFYKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3NO3/c1-4-5-9-18(26-12(3)24)17-13(8-10-25-18)15-14(19(20,21)22)7-6-11(2)16(15)23-17/h6-7,23H,4-5,8-10H2,1-3H3.
What are the key properties of [1-butyl-8-methyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate?
[1-butyl-8-methyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate has a molecular weight of 369.38 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-butyl-8-methyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate is sourced from PubChem (CID 91411087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).