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

C31H28F6N2O6 — CID 91361777

IUPAC4-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
SMILESCCC1(OC(=O)CCC(=O)OC2(C)OCCc3c2[nH]c2c(C(F)(F)F)cccc32)OCCc2c1[nH]c1c(C(F)(F)F)cccc21
InChIInChI=1S/C31H28F6N2O6/c1-3-29(27-19(13-15-43-29)17-7-5-9-21(25(17)39-27)31(35,36)37)45-23(41)11-10-22(40)44-28(2)26-18(12-14-42-28)16-6-4-8-20(24(16)38-26)30(32,33)34/h4-9,38-39H,3,10-15H2,1-2H3
InChIKeyIBQDMYOJVHFTGM-UHFFFAOYSA-N
MW638.56 g/mol
LogP7.13
Rot. Bonds6

About 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

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 (PubChem CID 91361777) has the molecular formula C31H28F6N2O6 and a molecular weight of 638.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID91361777
Molecular FormulaC31H28F6N2O6
Molecular Weight638.56 g/mol
Exact Mass638.19
IUPAC Name4-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
SMILESCCC1(OC(=O)CCC(=O)OC2(C)OCCc3c2[nH]c2c(C(F)(F)F)cccc32)OCCc2c1[nH]c1c(C(F)(F)F)cccc21
InChIInChI=1S/C31H28F6N2O6/c1-3-29(27-19(13-15-43-29)17-7-5-9-21(25(17)39-27)31(35,36)37)45-23(41)11-10-22(40)44-28(2)26-18(12-14-42-28)16-6-4-8-20(24(16)38-26)30(32,33)34/h4-9,38-39H,3,10-15H2,1-2H3
InChIKeyIBQDMYOJVHFTGM-UHFFFAOYSA-N
XLogP7.13
TPSA102.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.56
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

2-[1-ethyl-8-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]ethanol
CID 11771384
2-[1-ethyl-8-(2,2,2-trifluoroethoxy)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
CID 21272032
[1-butyl-8-methyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate
CID 91411087
2-[(1S)-1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
CID 688461
2-[(1S)-1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]ethanol
CID 10967690
pentyl 2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate
CID 42613324
8-ethylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-carboxylic acid
CID 69197395
2,18-bis(trifluoromethyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14(19),15,17-heptaen-9-one
CID 102337691
2-(8-ethyl-1-propan-2-yl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)ethanol
CID 11277657
2-(8-phenyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
CID 10427904
(5-chloro-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate
CID 91041383
8-ethyl-1-propan-2-yl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indole
CID 58679466

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1(OC(=O)CCC(=O)OC2(C)OCCc3c2[nH]c2c(C(F)(F)F)cccc32)OCCc2c1[nH]c1c(C(F)(F)F)cccc21.
What is the InChIKey of 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?
The InChIKey is IBQDMYOJVHFTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F6N2O6/c1-3-29(27-19(13-15-43-29)17-7-5-9-21(25(17)39-27)31(35,36)37)45-23(41)11-10-22(40)44-28(2)26-18(12-14-42-28)16-6-4-8-20(24(16)38-26)30(32,33)34/h4-9,38-39H,3,10-15H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 638.56 g/mol, XLogP of 7.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91361777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).