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

C20H22F6N4O — CID 71626286

IUPAC3-(7-methyl-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]cc(c34)CC21
InChIInChI=1S/C20H22F6N4O/c1-29-8-12(28-18(31)30(9-19(21,22)23)10-20(24,25)26)6-14-13-3-2-4-15-17(13)11(7-27-15)5-16(14)29/h2-4,7,12,14,16,27H,5-6,8-10H2,1H3,(H,28,31)
InChIKeyQNWYQKJNBMTRDZ-UHFFFAOYSA-N
MW448.41 g/mol
LogP4.02
Rot. Bonds3

About 3-(7-methyl-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-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 71626286) has the molecular formula C20H22F6N4O and a molecular weight of 448.41 g/mol. Its IUPAC name is 3-(7-methyl-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-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1,1-bis(2,2,2-trifluoroethyl)urea
PubChem CID71626286
Molecular FormulaC20H22F6N4O
Molecular Weight448.41 g/mol
Exact Mass448.17
IUPAC Name3-(7-methyl-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]cc(c34)CC21
InChIInChI=1S/C20H22F6N4O/c1-29-8-12(28-18(31)30(9-19(21,22)23)10-20(24,25)26)6-14-13-3-2-4-15-17(13)11(7-27-15)5-16(14)29/h2-4,7,12,14,16,27H,5-6,8-10H2,1H3,(H,28,31)
InChIKeyQNWYQKJNBMTRDZ-UHFFFAOYSA-N
XLogP4.02
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.41
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-(7-methyl-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(7-methyl-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-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1,1-bis(2,2,2-trifluoroethyl)urea (CID 71626286) is 3-(7-methyl-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-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-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]cc(c34)CC21.
What is the InChIKey of 3-(7-methyl-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 QNWYQKJNBMTRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F6N4O/c1-29-8-12(28-18(31)30(9-19(21,22)23)10-20(24,25)26)6-14-13-3-2-4-15-17(13)11(7-27-15)5-16(14)29/h2-4,7,12,14,16,27H,5-6,8-10H2,1H3,(H,28,31).
What are the key properties of 3-(7-methyl-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-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 448.41 g/mol, XLogP of 4.02, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methyl-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 71626286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).