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

C20H24BrF3N4O — CID 138504412

IUPAC3-[(6aR,9S,10aR)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea
SMILESCCN(CC(F)(F)F)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]c(Br)c(c34)C[C@H]2N(C)C1
InChIInChI=1S/C20H24BrF3N4O/c1-3-28(10-20(22,23)24)19(29)25-11-7-13-12-5-4-6-15-17(12)14(18(21)26-15)8-16(13)27(2)9-11/h4-6,11,13,16,26H,3,7-10H2,1-2H3,(H,25,29)/t11-,13+,16+/m0/s1
InChIKeyAPCFGSCUCZWBJQ-NORZTCDRSA-N
MW473.34 g/mol
LogP4.24
Rot. Bonds3

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

3-[(6aR,9S,10aR)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea (PubChem CID 138504412) has the molecular formula C20H24BrF3N4O and a molecular weight of 473.34 g/mol. Its IUPAC name is 3-[(6aR,9S,10aR)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name3-[(6aR,9S,10aR)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea
PubChem CID138504412
Molecular FormulaC20H24BrF3N4O
Molecular Weight473.34 g/mol
Exact Mass472.11
IUPAC Name3-[(6aR,9S,10aR)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea
SMILESCCN(CC(F)(F)F)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]c(Br)c(c34)C[C@H]2N(C)C1
InChIInChI=1S/C20H24BrF3N4O/c1-3-28(10-20(22,23)24)19(29)25-11-7-13-12-5-4-6-15-17(12)14(18(21)26-15)8-16(13)27(2)9-11/h4-6,11,13,16,26H,3,7-10H2,1-2H3,(H,25,29)/t11-,13+,16+/m0/s1
InChIKeyAPCFGSCUCZWBJQ-NORZTCDRSA-N
XLogP4.24
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.34
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(6aR,9S,10aR)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 3-[(6aR,9S,10aR)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea (CID 138504412) is 3-[(6aR,9S,10aR)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 3-[(6aR,9S,10aR)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 3-[(6aR,9S,10aR)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea is CCN(CC(F)(F)F)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]c(Br)c(c34)C[C@H]2N(C)C1.
What is the InChIKey of 3-[(6aR,9S,10aR)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea?
The InChIKey is APCFGSCUCZWBJQ-NORZTCDRSA-N. The full InChI is InChI=1S/C20H24BrF3N4O/c1-3-28(10-20(22,23)24)19(29)25-11-7-13-12-5-4-6-15-17(12)14(18(21)26-15)8-16(13)27(2)9-11/h4-6,11,13,16,26H,3,7-10H2,1-2H3,(H,25,29)/t11-,13+,16+/m0/s1.
What are the key properties of 3-[(6aR,9S,10aR)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea?
3-[(6aR,9S,10aR)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea has a molecular weight of 473.34 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6aR,9S,10aR)-5-bromo-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-ethyl-1-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 138504412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).