3-[5-(ethoxycarbonylamino)-1-[(4-fluorophenyl)methyl]indazol-3-yl]oxypropyl-diethylazanium chloride

C24H32ClFN4O3 — CID 110188812

IUPAC3-[5-(ethoxycarbonylamino)-1-[(4-fluorophenyl)methyl]indazol-3-yl]oxypropyl-diethylazanium chloride
SMILESCCOC(=O)Nc1ccc2c(c1)c(OCCC[NH+](CC)CC)nn2Cc1ccc(F)cc1.[Cl-]
InChIInChI=1S/C24H31FN4O3.ClH/c1-4-28(5-2)14-7-15-32-23-21-16-20(26-24(30)31-6-3)12-13-22(21)29(27-23)17-18-8-10-19(25)11-9-18;/h8-13,16H,4-7,14-15,17H2,1-3H3,(H,26,30);1H
InChIKeyNNRSFRNYDZCDMG-UHFFFAOYSA-N
MW479.00 g/mol
LogP0.49
Rot. Bonds11

About 3-[5-(ethoxycarbonylamino)-1-[(4-fluorophenyl)methyl]indazol-3-yl]oxypropyl-diethylazanium chloride

3-[5-(ethoxycarbonylamino)-1-[(4-fluorophenyl)methyl]indazol-3-yl]oxypropyl-diethylazanium chloride (PubChem CID 110188812) has the molecular formula C24H32ClFN4O3 and a molecular weight of 479.00 g/mol. Its IUPAC name is 3-[5-(ethoxycarbonylamino)-1-[(4-fluorophenyl)methyl]indazol-3-yl]oxypropyl-diethylazanium chloride.

Molecular Properties

Compound Name3-[5-(ethoxycarbonylamino)-1-[(4-fluorophenyl)methyl]indazol-3-yl]oxypropyl-diethylazanium chloride
PubChem CID110188812
Molecular FormulaC24H32ClFN4O3
Molecular Weight479.00 g/mol
Exact Mass478.21
IUPAC Name3-[5-(ethoxycarbonylamino)-1-[(4-fluorophenyl)methyl]indazol-3-yl]oxypropyl-diethylazanium chloride
SMILESCCOC(=O)Nc1ccc2c(c1)c(OCCC[NH+](CC)CC)nn2Cc1ccc(F)cc1.[Cl-]
InChIInChI=1S/C24H31FN4O3.ClH/c1-4-28(5-2)14-7-15-32-23-21-16-20(26-24(30)31-6-3)12-13-22(21)29(27-23)17-18-8-10-19(25)11-9-18;/h8-13,16H,4-7,14-15,17H2,1-3H3,(H,26,30);1H
InChIKeyNNRSFRNYDZCDMG-UHFFFAOYSA-N
XLogP0.49
TPSA69.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.00
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[1-[(4-fluorophenyl)methyl]-5-nitroindazol-3-yl]oxyacetate
CID 110188874
2-[1-[(4-fluorophenyl)methyl]-5-nitroindazol-3-yl]oxy-N-pyridin-4-ylacetamide
CID 67697925
ethyl 8-[[2-[5-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-1-[(4-fluorophenyl)methyl]indazol-3-yl]oxyacetyl]amino]imidazo[1,2-a]pyridine-2-carboxylate
CID 110189138
ethyl N-[3-[[3-[4-(2-aminoethoxy)-3,5-difluorophenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 25128243
ethyl N-[3-[[3-[3,5-difluoro-4-(4-hydroxybutoxy)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 25127595
ethyl 3-[[1-[(4-fluorophenyl)methyl]benzotriazole-5-carbonyl]amino]benzoate
CID 53111407
ethyl N-[4-[2-(4-fluorophenyl)ethynyl]phenyl]carbamate
CID 102582273
ethyl N-[[1-[(4-fluorophenyl)methyl]-3-[2-oxo-2-(pyridin-4-ylamino)acetyl]indol-5-yl]methyl]carbamate
CID 11540127
ethyl N-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]carbamate
CID 26692275
ethyl N-[4-[[(4-fluorobenzoyl)amino]carbamoyl]phenyl]carbamate
CID 9038153
ethyl (2S)-2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3-methylbutanoate
CID 125181443
ethyl N-[4-[(4-oxoquinazolin-3-yl)methyl]phenyl]carbamate
CID 110179445

Frequently Asked Questions

What is the IUPAC name of 3-[5-(ethoxycarbonylamino)-1-[(4-fluorophenyl)methyl]indazol-3-yl]oxypropyl-diethylazanium chloride?
The IUPAC name of 3-[5-(ethoxycarbonylamino)-1-[(4-fluorophenyl)methyl]indazol-3-yl]oxypropyl-diethylazanium chloride (CID 110188812) is 3-[5-(ethoxycarbonylamino)-1-[(4-fluorophenyl)methyl]indazol-3-yl]oxypropyl-diethylazanium chloride.
What is the SMILES notation for 3-[5-(ethoxycarbonylamino)-1-[(4-fluorophenyl)methyl]indazol-3-yl]oxypropyl-diethylazanium chloride?
The canonical SMILES for 3-[5-(ethoxycarbonylamino)-1-[(4-fluorophenyl)methyl]indazol-3-yl]oxypropyl-diethylazanium chloride is CCOC(=O)Nc1ccc2c(c1)c(OCCC[NH+](CC)CC)nn2Cc1ccc(F)cc1.[Cl-].
What is the InChIKey of 3-[5-(ethoxycarbonylamino)-1-[(4-fluorophenyl)methyl]indazol-3-yl]oxypropyl-diethylazanium chloride?
The InChIKey is NNRSFRNYDZCDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O3.ClH/c1-4-28(5-2)14-7-15-32-23-21-16-20(26-24(30)31-6-3)12-13-22(21)29(27-23)17-18-8-10-19(25)11-9-18;/h8-13,16H,4-7,14-15,17H2,1-3H3,(H,26,30);1H.
What are the key properties of 3-[5-(ethoxycarbonylamino)-1-[(4-fluorophenyl)methyl]indazol-3-yl]oxypropyl-diethylazanium chloride?
3-[5-(ethoxycarbonylamino)-1-[(4-fluorophenyl)methyl]indazol-3-yl]oxypropyl-diethylazanium chloride has a molecular weight of 479.00 g/mol, XLogP of 0.49, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(ethoxycarbonylamino)-1-[(4-fluorophenyl)methyl]indazol-3-yl]oxypropyl-diethylazanium chloride is sourced from PubChem (CID 110188812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).