dimethyl-[2-[4-(2,3,4,5,6-pentafluorobenzoyl)oxy-1H-indol-3-yl]ethyl]azanium

C19H16F5N2O2+ — CID 176800447

IUPACdimethyl-[2-[4-(2,3,4,5,6-pentafluorobenzoyl)oxy-1H-indol-3-yl]ethyl]azanium
SMILESC[NH+](C)CCc1c[nH]c2cccc(OC(=O)c3c(F)c(F)c(F)c(F)c3F)c12
InChIInChI=1S/C19H15F5N2O2/c1-26(2)7-6-9-8-25-10-4-3-5-11(12(9)10)28-19(27)13-14(20)16(22)18(24)17(23)15(13)21/h3-5,8,25H,6-7H2,1-2H3/p+1
InChIKeyKMQUPESKJKVWSW-UHFFFAOYSA-O
MW399.34 g/mol
LogP2.77
Rot. Bonds5

About dimethyl-[2-[4-(2,3,4,5,6-pentafluorobenzoyl)oxy-1H-indol-3-yl]ethyl]azanium

dimethyl-[2-[4-(2,3,4,5,6-pentafluorobenzoyl)oxy-1H-indol-3-yl]ethyl]azanium (PubChem CID 176800447) has the molecular formula C19H16F5N2O2+ and a molecular weight of 399.34 g/mol. Its IUPAC name is dimethyl-[2-[4-(2,3,4,5,6-pentafluorobenzoyl)oxy-1H-indol-3-yl]ethyl]azanium.

Molecular Properties

Compound Namedimethyl-[2-[4-(2,3,4,5,6-pentafluorobenzoyl)oxy-1H-indol-3-yl]ethyl]azanium
PubChem CID176800447
Molecular FormulaC19H16F5N2O2+
Molecular Weight399.34 g/mol
Exact Mass399.11
IUPAC Namedimethyl-[2-[4-(2,3,4,5,6-pentafluorobenzoyl)oxy-1H-indol-3-yl]ethyl]azanium
SMILESC[NH+](C)CCc1c[nH]c2cccc(OC(=O)c3c(F)c(F)c(F)c(F)c3F)c12
InChIInChI=1S/C19H15F5N2O2/c1-26(2)7-6-9-8-25-10-4-3-5-11(12(9)10)28-19(27)13-14(20)16(22)18(24)17(23)15(13)21/h3-5,8,25H,6-7H2,1-2H3/p+1
InChIKeyKMQUPESKJKVWSW-UHFFFAOYSA-O
XLogP2.77
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.34
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

dimethyl-[2-[4-(3,4,5-trimethoxybenzoyl)oxy-1H-indol-3-yl]ethyl]azanium
CID 176800442
dimethyl-[2-(4-phosphonooxy-1H-indol-3-yl)ethyl]azanium
CID 160527949
2-[4-[(2S)-2-amino-2-cyclopropylacetyl]oxy-1H-indol-3-yl]ethyl-dimethylazanium
CID 169186156
2-[4-(benzyldisulfanyl)carbonyloxy-1H-indol-3-yl]ethyl-dimethylazanium
CID 176800426
2-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1H-indol-3-yl]ethyl-dimethylazanium;2,2,2-trifluoroacetate
CID 166128427
2-[4-[hydroxy(phenylmethoxy)phosphoryl]oxy-1H-indol-3-yl]ethyl-dimethylazanium
CID 147653836
2-(4-benzoyloxy-1H-indol-3-yl)acetic acid
CID 14185779
2-[4-(3,5-difluoro-4-methoxybenzoyl)oxy-1H-indol-3-yl]ethyl-trimethylazanium
CID 169186126
[2-(4-benzoyloxy-1H-indol-3-yl)-1,1-dideuterioethyl]-trimethylazanium
CID 162488036
[3-[2-(methylamino)ethyl]-1H-indol-4-yl] 4-methoxybenzoate
CID 170218830
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4-methoxybenzoate
CID 169040368
[3-[1,2,2-trideuterio-2-(dimethylamino)ethyl]-1H-indol-4-yl] acetate
CID 164780401

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-[4-(2,3,4,5,6-pentafluorobenzoyl)oxy-1H-indol-3-yl]ethyl]azanium?
The IUPAC name of dimethyl-[2-[4-(2,3,4,5,6-pentafluorobenzoyl)oxy-1H-indol-3-yl]ethyl]azanium (CID 176800447) is dimethyl-[2-[4-(2,3,4,5,6-pentafluorobenzoyl)oxy-1H-indol-3-yl]ethyl]azanium.
What is the SMILES notation for dimethyl-[2-[4-(2,3,4,5,6-pentafluorobenzoyl)oxy-1H-indol-3-yl]ethyl]azanium?
The canonical SMILES for dimethyl-[2-[4-(2,3,4,5,6-pentafluorobenzoyl)oxy-1H-indol-3-yl]ethyl]azanium is C[NH+](C)CCc1c[nH]c2cccc(OC(=O)c3c(F)c(F)c(F)c(F)c3F)c12.
What is the InChIKey of dimethyl-[2-[4-(2,3,4,5,6-pentafluorobenzoyl)oxy-1H-indol-3-yl]ethyl]azanium?
The InChIKey is KMQUPESKJKVWSW-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H15F5N2O2/c1-26(2)7-6-9-8-25-10-4-3-5-11(12(9)10)28-19(27)13-14(20)16(22)18(24)17(23)15(13)21/h3-5,8,25H,6-7H2,1-2H3/p+1.
What are the key properties of dimethyl-[2-[4-(2,3,4,5,6-pentafluorobenzoyl)oxy-1H-indol-3-yl]ethyl]azanium?
dimethyl-[2-[4-(2,3,4,5,6-pentafluorobenzoyl)oxy-1H-indol-3-yl]ethyl]azanium has a molecular weight of 399.34 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-[4-(2,3,4,5,6-pentafluorobenzoyl)oxy-1H-indol-3-yl]ethyl]azanium is sourced from PubChem (CID 176800447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).