3-(5-cyclopropyl-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

C23H29F3N4O — CID 138518444

IUPAC3-(5-cyclopropyl-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)NC1CC2c3cccc4[nH]c(C5CC5)c(c34)CC2N(C)C1
InChIInChI=1S/C23H29F3N4O/c1-3-30(12-23(24,25)26)22(31)27-14-9-16-15-5-4-6-18-20(15)17(10-19(16)29(2)11-14)21(28-18)13-7-8-13/h4-6,13-14,16,19,28H,3,7-12H2,1-2H3,(H,27,31)
InChIKeyGPNGXUKKNNUDGE-UHFFFAOYSA-N
MW434.51 g/mol
LogP4.35
Rot. Bonds4

About 3-(5-cyclopropyl-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-(5-cyclopropyl-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 138518444) has the molecular formula C23H29F3N4O and a molecular weight of 434.51 g/mol. Its IUPAC name is 3-(5-cyclopropyl-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-(5-cyclopropyl-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 CID138518444
Molecular FormulaC23H29F3N4O
Molecular Weight434.51 g/mol
Exact Mass434.23
IUPAC Name3-(5-cyclopropyl-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)NC1CC2c3cccc4[nH]c(C5CC5)c(c34)CC2N(C)C1
InChIInChI=1S/C23H29F3N4O/c1-3-30(12-23(24,25)26)22(31)27-14-9-16-15-5-4-6-18-20(15)17(10-19(16)29(2)11-14)21(28-18)13-7-8-13/h4-6,13-14,16,19,28H,3,7-12H2,1-2H3,(H,27,31)
InChIKeyGPNGXUKKNNUDGE-UHFFFAOYSA-N
XLogP4.35
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-(5-cyclopropyl-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-(5-cyclopropyl-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-(5-cyclopropyl-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 138518444) is 3-(5-cyclopropyl-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-(5-cyclopropyl-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-(5-cyclopropyl-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)NC1CC2c3cccc4[nH]c(C5CC5)c(c34)CC2N(C)C1.
What is the InChIKey of 3-(5-cyclopropyl-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 GPNGXUKKNNUDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N4O/c1-3-30(12-23(24,25)26)22(31)27-14-9-16-15-5-4-6-18-20(15)17(10-19(16)29(2)11-14)21(28-18)13-7-8-13/h4-6,13-14,16,19,28H,3,7-12H2,1-2H3,(H,27,31).
What are the key properties of 3-(5-cyclopropyl-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-(5-cyclopropyl-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 434.51 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyclopropyl-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 138518444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).