1-[5-amino-2-(trifluoromethyl)indol-1-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one

C19H15F3N2O3 — CID 112534203

IUPAC1-[5-amino-2-(trifluoromethyl)indol-1-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one
SMILESNc1ccc2c(c1)cc(C(F)(F)F)n2C(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H15F3N2O3/c20-19(21,22)17-9-12-8-13(23)3-4-14(12)24(17)18(25)6-2-11-1-5-15-16(7-11)27-10-26-15/h1,3-5,7-9H,2,6,10,23H2
InChIKeyQUVKTDMDZSMDRS-UHFFFAOYSA-N
MW376.33 g/mol
LogP4.24
Rot. Bonds3

About 1-[5-amino-2-(trifluoromethyl)indol-1-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one

1-[5-amino-2-(trifluoromethyl)indol-1-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one (PubChem CID 112534203) has the molecular formula C19H15F3N2O3 and a molecular weight of 376.33 g/mol. Its IUPAC name is 1-[5-amino-2-(trifluoromethyl)indol-1-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one.

Molecular Properties

Compound Name1-[5-amino-2-(trifluoromethyl)indol-1-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one
PubChem CID112534203
Molecular FormulaC19H15F3N2O3
Molecular Weight376.33 g/mol
Exact Mass376.10
IUPAC Name1-[5-amino-2-(trifluoromethyl)indol-1-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one
SMILESNc1ccc2c(c1)cc(C(F)(F)F)n2C(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H15F3N2O3/c20-19(21,22)17-9-12-8-13(23)3-4-14(12)24(17)18(25)6-2-11-1-5-15-16(7-11)27-10-26-15/h1,3-5,7-9H,2,6,10,23H2
InChIKeyQUVKTDMDZSMDRS-UHFFFAOYSA-N
XLogP4.24
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[2-amino-1-(1,3-benzodioxol-5-ylmethyl)benzimidazol-5-yl]propanoic acid
CID 11186823
N-(2-amino-2-methylpropyl)-3-(1,3-benzodioxol-5-yl)propanamide
CID 110833221
3-(aminomethyl)-2-[3-(1,3-benzodioxol-5-yl)propanoyl]-1H-pyrazol-5-one
CID 112536589
3-(1,3-benzodioxol-5-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 16574667
3-(1,3-benzodioxol-5-yl)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one
CID 18153065
1,3-bis(1,3-benzodioxol-5-yl)propan-1-one
CID 121289567
3-(1,3-benzodioxol-5-yl)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one
CID 3157876
2-methylpropyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 156511955
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 79029482
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
3-(4-aminophenyl)-N-(1,3-benzodioxol-5-yl)propanamide
CID 28713210
3-(1,3-benzodioxol-5-yl)-1-(4-benzoylpiperazin-1-yl)propan-1-one
CID 17479881

Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-2-(trifluoromethyl)indol-1-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one?
The IUPAC name of 1-[5-amino-2-(trifluoromethyl)indol-1-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one (CID 112534203) is 1-[5-amino-2-(trifluoromethyl)indol-1-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one.
What is the SMILES notation for 1-[5-amino-2-(trifluoromethyl)indol-1-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one?
The canonical SMILES for 1-[5-amino-2-(trifluoromethyl)indol-1-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one is Nc1ccc2c(c1)cc(C(F)(F)F)n2C(=O)CCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-[5-amino-2-(trifluoromethyl)indol-1-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one?
The InChIKey is QUVKTDMDZSMDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O3/c20-19(21,22)17-9-12-8-13(23)3-4-14(12)24(17)18(25)6-2-11-1-5-15-16(7-11)27-10-26-15/h1,3-5,7-9H,2,6,10,23H2.
What are the key properties of 1-[5-amino-2-(trifluoromethyl)indol-1-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one?
1-[5-amino-2-(trifluoromethyl)indol-1-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one has a molecular weight of 376.33 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-2-(trifluoromethyl)indol-1-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one is sourced from PubChem (CID 112534203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).