1-ethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-(2,2,2-trifluoroethyl)urea

C21H24F6N4O — CID 138518725

IUPAC1-ethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-(2,2,2-trifluoroethyl)urea
SMILESCCN(CC(F)(F)F)C(=O)NC1CC2c3cccc4[nH]c(C(F)(F)F)c(c34)CC2N(C)C1
InChIInChI=1S/C21H24F6N4O/c1-3-31(10-20(22,23)24)19(32)28-11-7-13-12-5-4-6-15-17(12)14(8-16(13)30(2)9-11)18(29-15)21(25,26)27/h4-6,11,13,16,29H,3,7-10H2,1-2H3,(H,28,32)
InChIKeyHATGQDZPUYHJAY-UHFFFAOYSA-N
MW462.44 g/mol
LogP4.49
Rot. Bonds3

About 1-ethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-(2,2,2-trifluoroethyl)urea

1-ethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-(2,2,2-trifluoroethyl)urea (PubChem CID 138518725) has the molecular formula C21H24F6N4O and a molecular weight of 462.44 g/mol. Its IUPAC name is 1-ethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-ethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-(2,2,2-trifluoroethyl)urea
PubChem CID138518725
Molecular FormulaC21H24F6N4O
Molecular Weight462.44 g/mol
Exact Mass462.19
IUPAC Name1-ethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-(2,2,2-trifluoroethyl)urea
SMILESCCN(CC(F)(F)F)C(=O)NC1CC2c3cccc4[nH]c(C(F)(F)F)c(c34)CC2N(C)C1
InChIInChI=1S/C21H24F6N4O/c1-3-31(10-20(22,23)24)19(32)28-11-7-13-12-5-4-6-15-17(12)14(8-16(13)30(2)9-11)18(29-15)21(25,26)27/h4-6,11,13,16,29H,3,7-10H2,1-2H3,(H,28,32)
InChIKeyHATGQDZPUYHJAY-UHFFFAOYSA-N
XLogP4.49
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.44
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-ethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-(2,2,2-trifluoroethyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-ethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-(2,2,2-trifluoroethyl)urea (CID 138518725) is 1-ethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-ethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-ethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-(2,2,2-trifluoroethyl)urea is CCN(CC(F)(F)F)C(=O)NC1CC2c3cccc4[nH]c(C(F)(F)F)c(c34)CC2N(C)C1.
What is the InChIKey of 1-ethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-(2,2,2-trifluoroethyl)urea?
The InChIKey is HATGQDZPUYHJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F6N4O/c1-3-31(10-20(22,23)24)19(32)28-11-7-13-12-5-4-6-15-17(12)14(8-16(13)30(2)9-11)18(29-15)21(25,26)27/h4-6,11,13,16,29H,3,7-10H2,1-2H3,(H,28,32).
What are the key properties of 1-ethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-(2,2,2-trifluoroethyl)urea?
1-ethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-(2,2,2-trifluoroethyl)urea has a molecular weight of 462.44 g/mol, XLogP of 4.49, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 138518725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).