ethane;3-(2-hydroxyethylamino)-8-(trifluoromethoxy)indolo[2,1-b]quinazoline-6,12-dione

C20H18F3N3O4 — CID 157469526

IUPACethane;3-(2-hydroxyethylamino)-8-(trifluoromethoxy)indolo[2,1-b]quinazoline-6,12-dione
SMILESCC.O=C1c2cc(OC(F)(F)F)ccc2-n2c1nc1cc(NCCO)ccc1c2=O
InChIInChI=1S/C18H12F3N3O4.C2H6/c19-18(20,21)28-10-2-4-14-12(8-10)15(26)16-23-13-7-9(22-5-6-25)1-3-11(13)17(27)24(14)16;1-2/h1-4,7-8,22,25H,5-6H2;1-2H3
InChIKeyBUWCULWPCNAFRG-UHFFFAOYSA-N
MW421.38 g/mol
LogP3.26
Rot. Bonds4

About ethane;3-(2-hydroxyethylamino)-8-(trifluoromethoxy)indolo[2,1-b]quinazoline-6,12-dione

ethane;3-(2-hydroxyethylamino)-8-(trifluoromethoxy)indolo[2,1-b]quinazoline-6,12-dione (PubChem CID 157469526) has the molecular formula C20H18F3N3O4 and a molecular weight of 421.38 g/mol. Its IUPAC name is ethane;3-(2-hydroxyethylamino)-8-(trifluoromethoxy)indolo[2,1-b]quinazoline-6,12-dione.

Molecular Properties

Compound Nameethane;3-(2-hydroxyethylamino)-8-(trifluoromethoxy)indolo[2,1-b]quinazoline-6,12-dione
PubChem CID157469526
Molecular FormulaC20H18F3N3O4
Molecular Weight421.38 g/mol
Exact Mass421.12
IUPAC Nameethane;3-(2-hydroxyethylamino)-8-(trifluoromethoxy)indolo[2,1-b]quinazoline-6,12-dione
SMILESCC.O=C1c2cc(OC(F)(F)F)ccc2-n2c1nc1cc(NCCO)ccc1c2=O
InChIInChI=1S/C18H12F3N3O4.C2H6/c19-18(20,21)28-10-2-4-14-12(8-10)15(26)16-23-13-7-9(22-5-6-25)1-3-11(13)17(27)24(14)16;1-2/h1-4,7-8,22,25H,5-6H2;1-2H3
InChIKeyBUWCULWPCNAFRG-UHFFFAOYSA-N
XLogP3.26
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethane;3-(2-hydroxyethylamino)-8-(trifluoromethoxy)indolo[2,1-b]quinazoline-6,12-dione?
The IUPAC name of ethane;3-(2-hydroxyethylamino)-8-(trifluoromethoxy)indolo[2,1-b]quinazoline-6,12-dione (CID 157469526) is ethane;3-(2-hydroxyethylamino)-8-(trifluoromethoxy)indolo[2,1-b]quinazoline-6,12-dione.
What is the SMILES notation for ethane;3-(2-hydroxyethylamino)-8-(trifluoromethoxy)indolo[2,1-b]quinazoline-6,12-dione?
The canonical SMILES for ethane;3-(2-hydroxyethylamino)-8-(trifluoromethoxy)indolo[2,1-b]quinazoline-6,12-dione is CC.O=C1c2cc(OC(F)(F)F)ccc2-n2c1nc1cc(NCCO)ccc1c2=O.
What is the InChIKey of ethane;3-(2-hydroxyethylamino)-8-(trifluoromethoxy)indolo[2,1-b]quinazoline-6,12-dione?
The InChIKey is BUWCULWPCNAFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O4.C2H6/c19-18(20,21)28-10-2-4-14-12(8-10)15(26)16-23-13-7-9(22-5-6-25)1-3-11(13)17(27)24(14)16;1-2/h1-4,7-8,22,25H,5-6H2;1-2H3.
What are the key properties of ethane;3-(2-hydroxyethylamino)-8-(trifluoromethoxy)indolo[2,1-b]quinazoline-6,12-dione?
ethane;3-(2-hydroxyethylamino)-8-(trifluoromethoxy)indolo[2,1-b]quinazoline-6,12-dione has a molecular weight of 421.38 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(2-hydroxyethylamino)-8-(trifluoromethoxy)indolo[2,1-b]quinazoline-6,12-dione is sourced from PubChem (CID 157469526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).