3-[(6aR,9S,10aR)-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

C20H25F3N4O — CID 138504410

IUPAC3-[(6aR,9S,10aR)-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]cc(c34)C[C@H]2N(C)C1
InChIInChI=1S/C20H25F3N4O/c1-3-27(11-20(21,22)23)19(28)25-13-8-15-14-5-4-6-16-18(14)12(9-24-16)7-17(15)26(2)10-13/h4-6,9,13,15,17,24H,3,7-8,10-11H2,1-2H3,(H,25,28)/t13-,15+,17+/m0/s1
InChIKeyNXVNAQFLBVKSEJ-YSVLISHTSA-N
MW394.44 g/mol
LogP3.47
Rot. Bonds3

About 3-[(6aR,9S,10aR)-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)-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 138504410) has the molecular formula C20H25F3N4O and a molecular weight of 394.44 g/mol. Its IUPAC name is 3-[(6aR,9S,10aR)-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)-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 CID138504410
Molecular FormulaC20H25F3N4O
Molecular Weight394.44 g/mol
Exact Mass394.20
IUPAC Name3-[(6aR,9S,10aR)-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]cc(c34)C[C@H]2N(C)C1
InChIInChI=1S/C20H25F3N4O/c1-3-27(11-20(21,22)23)19(28)25-13-8-15-14-5-4-6-16-18(14)12(9-24-16)7-17(15)26(2)10-13/h4-6,9,13,15,17,24H,3,7-8,10-11H2,1-2H3,(H,25,28)/t13-,15+,17+/m0/s1
InChIKeyNXVNAQFLBVKSEJ-YSVLISHTSA-N
XLogP3.47
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[(6aR,9S,10aR)-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)-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)-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 138504410) is 3-[(6aR,9S,10aR)-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)-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)-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]cc(c34)C[C@H]2N(C)C1.
What is the InChIKey of 3-[(6aR,9S,10aR)-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 NXVNAQFLBVKSEJ-YSVLISHTSA-N. The full InChI is InChI=1S/C20H25F3N4O/c1-3-27(11-20(21,22)23)19(28)25-13-8-15-14-5-4-6-16-18(14)12(9-24-16)7-17(15)26(2)10-13/h4-6,9,13,15,17,24H,3,7-8,10-11H2,1-2H3,(H,25,28)/t13-,15+,17+/m0/s1.
What are the key properties of 3-[(6aR,9S,10aR)-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)-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 394.44 g/mol, XLogP of 3.47, 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)-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 138504410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).