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

C21H27F3N4O — CID 138518732

IUPAC1,1-diethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]urea
SMILESCCN(CC)C(=O)NC1CC2c3cccc4[nH]c(C(F)(F)F)c(c34)CC2N(C)C1
InChIInChI=1S/C21H27F3N4O/c1-4-28(5-2)20(29)25-12-9-14-13-7-6-8-16-18(13)15(10-17(14)27(3)11-12)19(26-16)21(22,23)24/h6-8,12,14,17,26H,4-5,9-11H2,1-3H3,(H,25,29)
InChIKeyJLEYJOWUDLRLTI-UHFFFAOYSA-N
MW408.47 g/mol
LogP3.95
Rot. Bonds3

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

1,1-diethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]urea (PubChem CID 138518732) has the molecular formula C21H27F3N4O and a molecular weight of 408.47 g/mol. Its IUPAC name is 1,1-diethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]urea.

Molecular Properties

Compound Name1,1-diethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]urea
PubChem CID138518732
Molecular FormulaC21H27F3N4O
Molecular Weight408.47 g/mol
Exact Mass408.21
IUPAC Name1,1-diethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]urea
SMILESCCN(CC)C(=O)NC1CC2c3cccc4[nH]c(C(F)(F)F)c(c34)CC2N(C)C1
InChIInChI=1S/C21H27F3N4O/c1-4-28(5-2)20(29)25-12-9-14-13-7-6-8-16-18(13)15(10-17(14)27(3)11-12)19(26-16)21(22,23)24/h6-8,12,14,17,26H,4-5,9-11H2,1-3H3,(H,25,29)
InChIKeyJLEYJOWUDLRLTI-UHFFFAOYSA-N
XLogP3.95
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]urea?
The IUPAC name of 1,1-diethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]urea (CID 138518732) is 1,1-diethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]urea.
What is the SMILES notation for 1,1-diethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]urea?
The canonical SMILES for 1,1-diethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]urea is CCN(CC)C(=O)NC1CC2c3cccc4[nH]c(C(F)(F)F)c(c34)CC2N(C)C1.
What is the InChIKey of 1,1-diethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]urea?
The InChIKey is JLEYJOWUDLRLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N4O/c1-4-28(5-2)20(29)25-12-9-14-13-7-6-8-16-18(13)15(10-17(14)27(3)11-12)19(26-16)21(22,23)24/h6-8,12,14,17,26H,4-5,9-11H2,1-3H3,(H,25,29).
What are the key properties of 1,1-diethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]urea?
1,1-diethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]urea has a molecular weight of 408.47 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]urea is sourced from PubChem (CID 138518732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).