3,5-dibromo-N-ethyl-4-[(3-pentyl-1H-indol-5-yl)oxy]aniline

C21H24Br2N2O — CID 91803945

IUPAC3,5-dibromo-N-ethyl-4-[(3-pentyl-1H-indol-5-yl)oxy]aniline
SMILESCCCCCc1c[nH]c2ccc(Oc3c(Br)cc(NCC)cc3Br)cc12
InChIInChI=1S/C21H24Br2N2O/c1-3-5-6-7-14-13-25-20-9-8-16(12-17(14)20)26-21-18(22)10-15(24-4-2)11-19(21)23/h8-13,24-25H,3-7H2,1-2H3
InChIKeyBZDDXCTUGBJNMQ-UHFFFAOYSA-N
MW480.24 g/mol
LogP7.65
Rot. Bonds8

About 3,5-dibromo-N-ethyl-4-[(3-pentyl-1H-indol-5-yl)oxy]aniline

3,5-dibromo-N-ethyl-4-[(3-pentyl-1H-indol-5-yl)oxy]aniline (PubChem CID 91803945) has the molecular formula C21H24Br2N2O and a molecular weight of 480.24 g/mol. Its IUPAC name is 3,5-dibromo-N-ethyl-4-[(3-pentyl-1H-indol-5-yl)oxy]aniline.

Molecular Properties

Compound Name3,5-dibromo-N-ethyl-4-[(3-pentyl-1H-indol-5-yl)oxy]aniline
PubChem CID91803945
Molecular FormulaC21H24Br2N2O
Molecular Weight480.24 g/mol
Exact Mass478.03
IUPAC Name3,5-dibromo-N-ethyl-4-[(3-pentyl-1H-indol-5-yl)oxy]aniline
SMILESCCCCCc1c[nH]c2ccc(Oc3c(Br)cc(NCC)cc3Br)cc12
InChIInChI=1S/C21H24Br2N2O/c1-3-5-6-7-14-13-25-20-9-8-16(12-17(14)20)26-21-18(22)10-15(24-4-2)11-19(21)23/h8-13,24-25H,3-7H2,1-2H3
InChIKeyBZDDXCTUGBJNMQ-UHFFFAOYSA-N
XLogP7.65
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.24
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-4-[(3-ethyl-1H-indol-5-yl)oxy]phenyl]-methoxyazanium;ethane;pentane
CID 142086244
2-(5-octoxy-1H-indol-3-yl)ethanamine
CID 10613373
2-(5-pentoxy-1H-indol-3-yl)ethanamine
CID 10848041
2-[4-[(3-hexyl-1H-indol-5-yl)oxy]-3-methyl-5-(trifluoromethyl)phenyl]acetic acid
CID 22669793
3-[(3-butyl-1H-indol-5-yl)oxy]butan-2-one
CID 143093423
3-heptyl-1H-indole
CID 15360907
ethane;methane;3-pentyl-1H-indole-5-carbonitrile
CID 142891343
2-(5-ethoxy-1H-indol-3-yl)-N-ethylethanamine
CID 98783922
2-[4-[(3-butyl-1H-indol-5-yl)oxy]-3-chloro-5-methylphenoxy]acetic acid
CID 22669547
N-ethylaniline;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 130246864
7-bromo-5-fluoro-3-octyl-1H-indole
CID 106984996

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-N-ethyl-4-[(3-pentyl-1H-indol-5-yl)oxy]aniline?
The IUPAC name of 3,5-dibromo-N-ethyl-4-[(3-pentyl-1H-indol-5-yl)oxy]aniline (CID 91803945) is 3,5-dibromo-N-ethyl-4-[(3-pentyl-1H-indol-5-yl)oxy]aniline.
What is the SMILES notation for 3,5-dibromo-N-ethyl-4-[(3-pentyl-1H-indol-5-yl)oxy]aniline?
The canonical SMILES for 3,5-dibromo-N-ethyl-4-[(3-pentyl-1H-indol-5-yl)oxy]aniline is CCCCCc1c[nH]c2ccc(Oc3c(Br)cc(NCC)cc3Br)cc12.
What is the InChIKey of 3,5-dibromo-N-ethyl-4-[(3-pentyl-1H-indol-5-yl)oxy]aniline?
The InChIKey is BZDDXCTUGBJNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Br2N2O/c1-3-5-6-7-14-13-25-20-9-8-16(12-17(14)20)26-21-18(22)10-15(24-4-2)11-19(21)23/h8-13,24-25H,3-7H2,1-2H3.
What are the key properties of 3,5-dibromo-N-ethyl-4-[(3-pentyl-1H-indol-5-yl)oxy]aniline?
3,5-dibromo-N-ethyl-4-[(3-pentyl-1H-indol-5-yl)oxy]aniline has a molecular weight of 480.24 g/mol, XLogP of 7.65, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-N-ethyl-4-[(3-pentyl-1H-indol-5-yl)oxy]aniline is sourced from PubChem (CID 91803945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).