[3,5-dibromo-4-[(3-ethyl-1H-indol-5-yl)oxy]phenyl]-methoxyazanium;ethane;pentane

C24H35Br2N2O2+ — CID 142086244

IUPAC[3,5-dibromo-4-[(3-ethyl-1H-indol-5-yl)oxy]phenyl]-methoxyazanium;ethane;pentane
SMILESCC.CCCCC.CCc1c[nH]c2ccc(Oc3c(Br)cc([NH2+]OC)cc3Br)cc12
InChIInChI=1S/C17H16Br2N2O2.C5H12.C2H6/c1-3-10-9-20-16-5-4-12(8-13(10)16)23-17-14(18)6-11(21-22-2)7-15(17)19;1-3-5-4-2;1-2/h4-9,20-21H,3H2,1-2H3;3-5H2,1-2H3;1-2H3/p+1
InChIKeyPABNJGXEGXKEJY-UHFFFAOYSA-O
MW543.36 g/mol
LogP8.03
Rot. Bonds7

About [3,5-dibromo-4-[(3-ethyl-1H-indol-5-yl)oxy]phenyl]-methoxyazanium;ethane;pentane

[3,5-dibromo-4-[(3-ethyl-1H-indol-5-yl)oxy]phenyl]-methoxyazanium;ethane;pentane (PubChem CID 142086244) has the molecular formula C24H35Br2N2O2+ and a molecular weight of 543.36 g/mol. Its IUPAC name is [3,5-dibromo-4-[(3-ethyl-1H-indol-5-yl)oxy]phenyl]-methoxyazanium;ethane;pentane.

Molecular Properties

Compound Name[3,5-dibromo-4-[(3-ethyl-1H-indol-5-yl)oxy]phenyl]-methoxyazanium;ethane;pentane
PubChem CID142086244
Molecular FormulaC24H35Br2N2O2+
Molecular Weight543.36 g/mol
Exact Mass541.11
IUPAC Name[3,5-dibromo-4-[(3-ethyl-1H-indol-5-yl)oxy]phenyl]-methoxyazanium;ethane;pentane
SMILESCC.CCCCC.CCc1c[nH]c2ccc(Oc3c(Br)cc([NH2+]OC)cc3Br)cc12
InChIInChI=1S/C17H16Br2N2O2.C5H12.C2H6/c1-3-10-9-20-16-5-4-12(8-13(10)16)23-17-14(18)6-11(21-22-2)7-15(17)19;1-3-5-4-2;1-2/h4-9,20-21H,3H2,1-2H3;3-5H2,1-2H3;1-2H3/p+1
InChIKeyPABNJGXEGXKEJY-UHFFFAOYSA-O
XLogP8.03
TPSA50.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.36
LogP ≤ 58.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,5-dibromo-4-[(3-butyl-1H-indol-5-yl)oxy]-N-ethylaniline
CID 91113881
3,5-dibromo-N-ethyl-4-[(3-pentyl-1H-indol-5-yl)oxy]aniline
CID 91803945
2-(5-butoxy-1H-indol-3-yl)acetic acid;methyl 2-(5-butoxy-1H-indol-3-yl)acetate
CID 158449887
3-bromo-5-methoxy-1H-indole;ethane
CID 145418707
3-ethyl-1H-indol-5-ol;tetrabutylazanium;fluoride;hydrate
CID 158587941
ethane;N-[4-[(3-ethyl-1H-indol-5-yl)oxy]-3,5-dimethylphenyl]cyclohexanecarboxamide
CID 142086448
3-[(3-butyl-1H-indol-5-yl)oxy]butan-2-one
CID 143093423
3-bromo-6-propoxy-1H-quinolin-4-one
CID 114759446
2-(5-octoxy-1H-indol-3-yl)ethanamine
CID 10613373
2-(5-pentoxy-1H-indol-3-yl)ethanamine
CID 10848041
3-ethyl-1H-indole-5-carboxylic acid
CID 70338709
ethane;3-ethyl-5-methylsulfanyl-1H-indole
CID 142069450

Frequently Asked Questions

What is the IUPAC name of [3,5-dibromo-4-[(3-ethyl-1H-indol-5-yl)oxy]phenyl]-methoxyazanium;ethane;pentane?
The IUPAC name of [3,5-dibromo-4-[(3-ethyl-1H-indol-5-yl)oxy]phenyl]-methoxyazanium;ethane;pentane (CID 142086244) is [3,5-dibromo-4-[(3-ethyl-1H-indol-5-yl)oxy]phenyl]-methoxyazanium;ethane;pentane.
What is the SMILES notation for [3,5-dibromo-4-[(3-ethyl-1H-indol-5-yl)oxy]phenyl]-methoxyazanium;ethane;pentane?
The canonical SMILES for [3,5-dibromo-4-[(3-ethyl-1H-indol-5-yl)oxy]phenyl]-methoxyazanium;ethane;pentane is CC.CCCCC.CCc1c[nH]c2ccc(Oc3c(Br)cc([NH2+]OC)cc3Br)cc12.
What is the InChIKey of [3,5-dibromo-4-[(3-ethyl-1H-indol-5-yl)oxy]phenyl]-methoxyazanium;ethane;pentane?
The InChIKey is PABNJGXEGXKEJY-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H16Br2N2O2.C5H12.C2H6/c1-3-10-9-20-16-5-4-12(8-13(10)16)23-17-14(18)6-11(21-22-2)7-15(17)19;1-3-5-4-2;1-2/h4-9,20-21H,3H2,1-2H3;3-5H2,1-2H3;1-2H3/p+1.
What are the key properties of [3,5-dibromo-4-[(3-ethyl-1H-indol-5-yl)oxy]phenyl]-methoxyazanium;ethane;pentane?
[3,5-dibromo-4-[(3-ethyl-1H-indol-5-yl)oxy]phenyl]-methoxyazanium;ethane;pentane has a molecular weight of 543.36 g/mol, XLogP of 8.03, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dibromo-4-[(3-ethyl-1H-indol-5-yl)oxy]phenyl]-methoxyazanium;ethane;pentane is sourced from PubChem (CID 142086244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).