4-[7-bromo-2-(2,4,6-trimethylphenyl)-1H-indol-3-yl]butan-1-amine

C21H25BrN2 — CID 3383373

IUPAC4-[7-bromo-2-(2,4,6-trimethylphenyl)-1H-indol-3-yl]butan-1-amine
SMILESCc1cc(C)c(-c2[nH]c3c(Br)cccc3c2CCCCN)c(C)c1
InChIInChI=1S/C21H25BrN2/c1-13-11-14(2)19(15(3)12-13)21-17(7-4-5-10-23)16-8-6-9-18(22)20(16)24-21/h6,8-9,11-12,24H,4-5,7,10,23H2,1-3H3
InChIKeyIBEHWMMTWVZWBD-UHFFFAOYSA-N
MW385.35 g/mol
LogP5.80
Rot. Bonds5

About 4-[7-bromo-2-(2,4,6-trimethylphenyl)-1H-indol-3-yl]butan-1-amine

4-[7-bromo-2-(2,4,6-trimethylphenyl)-1H-indol-3-yl]butan-1-amine (PubChem CID 3383373) has the molecular formula C21H25BrN2 and a molecular weight of 385.35 g/mol. Its IUPAC name is 4-[7-bromo-2-(2,4,6-trimethylphenyl)-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[7-bromo-2-(2,4,6-trimethylphenyl)-1H-indol-3-yl]butan-1-amine
PubChem CID3383373
Molecular FormulaC21H25BrN2
Molecular Weight385.35 g/mol
Exact Mass384.12
IUPAC Name4-[7-bromo-2-(2,4,6-trimethylphenyl)-1H-indol-3-yl]butan-1-amine
SMILESCc1cc(C)c(-c2[nH]c3c(Br)cccc3c2CCCCN)c(C)c1
InChIInChI=1S/C21H25BrN2/c1-13-11-14(2)19(15(3)12-13)21-17(7-4-5-10-23)16-8-6-9-18(22)20(16)24-21/h6,8-9,11-12,24H,4-5,7,10,23H2,1-3H3
InChIKeyIBEHWMMTWVZWBD-UHFFFAOYSA-N
XLogP5.80
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.35
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[7-bromo-2-(4-ethylphenyl)-1H-indol-3-yl]butan-1-amine
CID 5138431
4-[7-bromo-2-(2,5-dimethoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 3259628
4-[7-bromo-2-(5-chlorothiophen-2-yl)-1H-indol-3-yl]butan-1-amine
CID 4543172
4-[7-bromo-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine
CID 4993717
4-[5,7-dimethyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4603225
4-[2-(2-methoxy-3-methylphenyl)-5,7-dimethyl-1H-indol-3-yl]butan-1-amine
CID 3991450
4-[2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 4546289
4-[2-(2,6-dichlorophenyl)-4,6-dimethyl-1H-indol-3-yl]butan-1-amine
CID 3449867
4-[7-bromo-5-chloro-2-(3-methoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 3608432
4-[7-bromo-5-chloro-2-(4-phenylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4546142
4-[5,7-dimethyl-2-(3-methylthiophen-2-yl)-1H-indol-3-yl]butan-1-amine
CID 5140207
4-[7-bromo-5-chloro-2-(2-methylsulfanylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4669665

Frequently Asked Questions

What is the IUPAC name of 4-[7-bromo-2-(2,4,6-trimethylphenyl)-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[7-bromo-2-(2,4,6-trimethylphenyl)-1H-indol-3-yl]butan-1-amine (CID 3383373) is 4-[7-bromo-2-(2,4,6-trimethylphenyl)-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[7-bromo-2-(2,4,6-trimethylphenyl)-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[7-bromo-2-(2,4,6-trimethylphenyl)-1H-indol-3-yl]butan-1-amine is Cc1cc(C)c(-c2[nH]c3c(Br)cccc3c2CCCCN)c(C)c1.
What is the InChIKey of 4-[7-bromo-2-(2,4,6-trimethylphenyl)-1H-indol-3-yl]butan-1-amine?
The InChIKey is IBEHWMMTWVZWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2/c1-13-11-14(2)19(15(3)12-13)21-17(7-4-5-10-23)16-8-6-9-18(22)20(16)24-21/h6,8-9,11-12,24H,4-5,7,10,23H2,1-3H3.
What are the key properties of 4-[7-bromo-2-(2,4,6-trimethylphenyl)-1H-indol-3-yl]butan-1-amine?
4-[7-bromo-2-(2,4,6-trimethylphenyl)-1H-indol-3-yl]butan-1-amine has a molecular weight of 385.35 g/mol, XLogP of 5.80, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-bromo-2-(2,4,6-trimethylphenyl)-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 3383373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).