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

C21H21F9N4O — CID 71626282

IUPAC3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-bis(2,2,2-trifluoroethyl)urea
SMILESCN1CC(NC(=O)N(CC(F)(F)F)CC(F)(F)F)CC2c3cccc4[nH]c(C(F)(F)F)c(c34)CC21
InChIInChI=1S/C21H21F9N4O/c1-33-7-10(31-18(35)34(8-19(22,23)24)9-20(25,26)27)5-12-11-3-2-4-14-16(11)13(6-15(12)33)17(32-14)21(28,29)30/h2-4,10,12,15,32H,5-9H2,1H3,(H,31,35)
InChIKeyXSXXAGCTAVWYIV-UHFFFAOYSA-N
MW516.41 g/mol
LogP5.04
Rot. Bonds3

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

3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-bis(2,2,2-trifluoroethyl)urea (PubChem CID 71626282) has the molecular formula C21H21F9N4O and a molecular weight of 516.41 g/mol. Its IUPAC name is 3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-bis(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-bis(2,2,2-trifluoroethyl)urea
PubChem CID71626282
Molecular FormulaC21H21F9N4O
Molecular Weight516.41 g/mol
Exact Mass516.16
IUPAC Name3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-bis(2,2,2-trifluoroethyl)urea
SMILESCN1CC(NC(=O)N(CC(F)(F)F)CC(F)(F)F)CC2c3cccc4[nH]c(C(F)(F)F)c(c34)CC21
InChIInChI=1S/C21H21F9N4O/c1-33-7-10(31-18(35)34(8-19(22,23)24)9-20(25,26)27)5-12-11-3-2-4-14-16(11)13(6-15(12)33)17(32-14)21(28,29)30/h2-4,10,12,15,32H,5-9H2,1H3,(H,31,35)
InChIKeyXSXXAGCTAVWYIV-UHFFFAOYSA-N
XLogP5.04
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.41
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of 3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-bis(2,2,2-trifluoroethyl)urea?
The IUPAC name of 3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-bis(2,2,2-trifluoroethyl)urea (CID 71626282) is 3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-bis(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-bis(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-bis(2,2,2-trifluoroethyl)urea is CN1CC(NC(=O)N(CC(F)(F)F)CC(F)(F)F)CC2c3cccc4[nH]c(C(F)(F)F)c(c34)CC21.
What is the InChIKey of 3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-bis(2,2,2-trifluoroethyl)urea?
The InChIKey is XSXXAGCTAVWYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F9N4O/c1-33-7-10(31-18(35)34(8-19(22,23)24)9-20(25,26)27)5-12-11-3-2-4-14-16(11)13(6-15(12)33)17(32-14)21(28,29)30/h2-4,10,12,15,32H,5-9H2,1H3,(H,31,35).
What are the key properties of 3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-bis(2,2,2-trifluoroethyl)urea?
3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-bis(2,2,2-trifluoroethyl)urea has a molecular weight of 516.41 g/mol, XLogP of 5.04, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-methyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-bis(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 71626282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).