ethane;(5E)-4-methylidene-5-(2-methylprop-2-enylidene)-9-(trifluoromethyl)-1,6-dihydroazepino[4,5-b]indol-2-one

C20H21F3N2O — CID 144710704

IUPACethane;(5E)-4-methylidene-5-(2-methylprop-2-enylidene)-9-(trifluoromethyl)-1,6-dihydroazepino[4,5-b]indol-2-one
SMILESC=C(C)/C=C1\C(=C)NC(=O)Cc2c1[nH]c1ccc(C(F)(F)F)cc21.CC
InChIInChI=1S/C18H15F3N2O.C2H6/c1-9(2)6-12-10(3)22-16(24)8-14-13-7-11(18(19,20)21)4-5-15(13)23-17(12)14;1-2/h4-7,23H,1,3,8H2,2H3,(H,22,24);1-2H3/b12-6+;
InChIKeyWQJVFBJKXFTZID-WXIWBVQFSA-N
MW362.40 g/mol
LogP5.36
Rot. Bonds1

About ethane;(5E)-4-methylidene-5-(2-methylprop-2-enylidene)-9-(trifluoromethyl)-1,6-dihydroazepino[4,5-b]indol-2-one

ethane;(5E)-4-methylidene-5-(2-methylprop-2-enylidene)-9-(trifluoromethyl)-1,6-dihydroazepino[4,5-b]indol-2-one (PubChem CID 144710704) has the molecular formula C20H21F3N2O and a molecular weight of 362.40 g/mol. Its IUPAC name is ethane;(5E)-4-methylidene-5-(2-methylprop-2-enylidene)-9-(trifluoromethyl)-1,6-dihydroazepino[4,5-b]indol-2-one.

Molecular Properties

Compound Nameethane;(5E)-4-methylidene-5-(2-methylprop-2-enylidene)-9-(trifluoromethyl)-1,6-dihydroazepino[4,5-b]indol-2-one
PubChem CID144710704
Molecular FormulaC20H21F3N2O
Molecular Weight362.40 g/mol
Exact Mass362.16
IUPAC Nameethane;(5E)-4-methylidene-5-(2-methylprop-2-enylidene)-9-(trifluoromethyl)-1,6-dihydroazepino[4,5-b]indol-2-one
SMILESC=C(C)/C=C1\C(=C)NC(=O)Cc2c1[nH]c1ccc(C(F)(F)F)cc21.CC
InChIInChI=1S/C18H15F3N2O.C2H6/c1-9(2)6-12-10(3)22-16(24)8-14-13-7-11(18(19,20)21)4-5-15(13)23-17(12)14;1-2/h4-7,23H,1,3,8H2,2H3,(H,22,24);1-2H3/b12-6+;
InChIKeyWQJVFBJKXFTZID-WXIWBVQFSA-N
XLogP5.36
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.40
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

2,9-bis(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one
CID 90448537
(E)-3-[6-oxo-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-3-yl]prop-2-enenitrile
CID 11326076
(Z)-3-[6-oxo-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl]prop-2-enenitrile
CID 90448499
2-[(E)-3-methylperoxyprop-1-enyl]-9-(trifluoromethyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one
CID 59085515
9-tert-butyl-2-(2-phenylethynyl)-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one
CID 24778330
3-cyclopropyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 117261419
(E)-N-benzyl-3-(9-tert-butyl-6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-2-yl)prop-2-enamide
CID 71699298
3-amino-4-ethenyl-6-(trifluoromethyl)-1H-quinolin-2-one
CID 90950544
4-hydroxy-2,7-bis(trifluoromethyl)-10H-acridin-9-one
CID 88946758
6-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione;hydrochloride
CID 140995294
2-(5-methylthiophen-2-yl)-5-(trifluoromethyl)-1H-indole-3-carbaldehyde
CID 4298784
5-(trifluoromethyl)-3-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]-1H-indol-2-amine
CID 144987824

Frequently Asked Questions

What is the IUPAC name of ethane;(5E)-4-methylidene-5-(2-methylprop-2-enylidene)-9-(trifluoromethyl)-1,6-dihydroazepino[4,5-b]indol-2-one?
The IUPAC name of ethane;(5E)-4-methylidene-5-(2-methylprop-2-enylidene)-9-(trifluoromethyl)-1,6-dihydroazepino[4,5-b]indol-2-one (CID 144710704) is ethane;(5E)-4-methylidene-5-(2-methylprop-2-enylidene)-9-(trifluoromethyl)-1,6-dihydroazepino[4,5-b]indol-2-one.
What is the SMILES notation for ethane;(5E)-4-methylidene-5-(2-methylprop-2-enylidene)-9-(trifluoromethyl)-1,6-dihydroazepino[4,5-b]indol-2-one?
The canonical SMILES for ethane;(5E)-4-methylidene-5-(2-methylprop-2-enylidene)-9-(trifluoromethyl)-1,6-dihydroazepino[4,5-b]indol-2-one is C=C(C)/C=C1\C(=C)NC(=O)Cc2c1[nH]c1ccc(C(F)(F)F)cc21.CC.
What is the InChIKey of ethane;(5E)-4-methylidene-5-(2-methylprop-2-enylidene)-9-(trifluoromethyl)-1,6-dihydroazepino[4,5-b]indol-2-one?
The InChIKey is WQJVFBJKXFTZID-WXIWBVQFSA-N. The full InChI is InChI=1S/C18H15F3N2O.C2H6/c1-9(2)6-12-10(3)22-16(24)8-14-13-7-11(18(19,20)21)4-5-15(13)23-17(12)14;1-2/h4-7,23H,1,3,8H2,2H3,(H,22,24);1-2H3/b12-6+;.
What are the key properties of ethane;(5E)-4-methylidene-5-(2-methylprop-2-enylidene)-9-(trifluoromethyl)-1,6-dihydroazepino[4,5-b]indol-2-one?
ethane;(5E)-4-methylidene-5-(2-methylprop-2-enylidene)-9-(trifluoromethyl)-1,6-dihydroazepino[4,5-b]indol-2-one has a molecular weight of 362.40 g/mol, XLogP of 5.36, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(5E)-4-methylidene-5-(2-methylprop-2-enylidene)-9-(trifluoromethyl)-1,6-dihydroazepino[4,5-b]indol-2-one is sourced from PubChem (CID 144710704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).