propyl 7-(5,5,5-trifluoro-4-oxopentan-2-yl)oxypyrido[1,2-a]indole-10-carboxylate

C21H20F3NO4 — CID 66667848

IUPACpropyl 7-(5,5,5-trifluoro-4-oxopentan-2-yl)oxypyrido[1,2-a]indole-10-carboxylate
SMILESCCCOC(=O)c1c2ccccc2n2cc(OC(C)CC(=O)C(F)(F)F)ccc12
InChIInChI=1S/C21H20F3NO4/c1-3-10-28-20(27)19-15-6-4-5-7-16(15)25-12-14(8-9-17(19)25)29-13(2)11-18(26)21(22,23)24/h4-9,12-13H,3,10-11H2,1-2H3
InChIKeyXAJKJZNHRXKZTI-UHFFFAOYSA-N
MW407.39 g/mol
LogP4.95
Rot. Bonds7

About propyl 7-(5,5,5-trifluoro-4-oxopentan-2-yl)oxypyrido[1,2-a]indole-10-carboxylate

propyl 7-(5,5,5-trifluoro-4-oxopentan-2-yl)oxypyrido[1,2-a]indole-10-carboxylate (PubChem CID 66667848) has the molecular formula C21H20F3NO4 and a molecular weight of 407.39 g/mol. Its IUPAC name is propyl 7-(5,5,5-trifluoro-4-oxopentan-2-yl)oxypyrido[1,2-a]indole-10-carboxylate.

Molecular Properties

Compound Namepropyl 7-(5,5,5-trifluoro-4-oxopentan-2-yl)oxypyrido[1,2-a]indole-10-carboxylate
PubChem CID66667848
Molecular FormulaC21H20F3NO4
Molecular Weight407.39 g/mol
Exact Mass407.13
IUPAC Namepropyl 7-(5,5,5-trifluoro-4-oxopentan-2-yl)oxypyrido[1,2-a]indole-10-carboxylate
SMILESCCCOC(=O)c1c2ccccc2n2cc(OC(C)CC(=O)C(F)(F)F)ccc12
InChIInChI=1S/C21H20F3NO4/c1-3-10-28-20(27)19-15-6-4-5-7-16(15)25-12-14(8-9-17(19)25)29-13(2)11-18(26)21(22,23)24/h4-9,12-13H,3,10-11H2,1-2H3
InChIKeyXAJKJZNHRXKZTI-UHFFFAOYSA-N
XLogP4.95
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze propyl 7-(5,5,5-trifluoro-4-oxopentan-2-yl)oxypyrido[1,2-a]indole-10-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

propyl 7-(4-oxopentan-2-yloxy)pyrido[1,2-a]indole-10-carboxylate
CID 66666986
methyl 7-(4-amino-4-oxobutan-2-yl)oxypyrido[1,2-a]indole-10-carboxylate
CID 66667086
propyl 3-(1-methylsulfonylpropan-2-yloxy)pyrido[1,2-a]indole-10-carboxylate
CID 66666599
7-(1-cyanopropan-2-yloxy)pyrido[1,2-a]indole-10-carboxylic acid
CID 123477729
ethyl 7-[1-(dimethylamino)-4-hydroxybutan-2-yl]oxypyrido[1,2-a]indole-10-carboxylate
CID 66666885
ethyl 7-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]pyrido[1,2-a]indole-10-carboxylate
CID 66667453
4-[(10-ethoxycarbonylpyrido[1,2-a]indol-7-yl)oxymethyl]benzoic acid
CID 69058213
2-methylprop-2-enyl 7-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate
CID 66667174
propan-2-yl 7-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate
CID 66666595
ethyl 7-sulfamoylpyrido[1,2-a]indole-10-carboxylate
CID 66667458
methyl 7-phenylmethoxypyrido[1,2-a]indole-10-carboxylate
CID 66667117
propyl 6,11-dioxonaphtho[2,3-b]indolizine-12-carboxylate
CID 102335805

Frequently Asked Questions

What is the IUPAC name of propyl 7-(5,5,5-trifluoro-4-oxopentan-2-yl)oxypyrido[1,2-a]indole-10-carboxylate?
The IUPAC name of propyl 7-(5,5,5-trifluoro-4-oxopentan-2-yl)oxypyrido[1,2-a]indole-10-carboxylate (CID 66667848) is propyl 7-(5,5,5-trifluoro-4-oxopentan-2-yl)oxypyrido[1,2-a]indole-10-carboxylate.
What is the SMILES notation for propyl 7-(5,5,5-trifluoro-4-oxopentan-2-yl)oxypyrido[1,2-a]indole-10-carboxylate?
The canonical SMILES for propyl 7-(5,5,5-trifluoro-4-oxopentan-2-yl)oxypyrido[1,2-a]indole-10-carboxylate is CCCOC(=O)c1c2ccccc2n2cc(OC(C)CC(=O)C(F)(F)F)ccc12.
What is the InChIKey of propyl 7-(5,5,5-trifluoro-4-oxopentan-2-yl)oxypyrido[1,2-a]indole-10-carboxylate?
The InChIKey is XAJKJZNHRXKZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO4/c1-3-10-28-20(27)19-15-6-4-5-7-16(15)25-12-14(8-9-17(19)25)29-13(2)11-18(26)21(22,23)24/h4-9,12-13H,3,10-11H2,1-2H3.
What are the key properties of propyl 7-(5,5,5-trifluoro-4-oxopentan-2-yl)oxypyrido[1,2-a]indole-10-carboxylate?
propyl 7-(5,5,5-trifluoro-4-oxopentan-2-yl)oxypyrido[1,2-a]indole-10-carboxylate has a molecular weight of 407.39 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 7-(5,5,5-trifluoro-4-oxopentan-2-yl)oxypyrido[1,2-a]indole-10-carboxylate is sourced from PubChem (CID 66667848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).