4-[7-bromo-2-(4-butoxyphenyl)-5-chloro-1H-indol-3-yl]butan-1-amine

C22H26BrClN2O — CID 3291202

IUPAC4-[7-bromo-2-(4-butoxyphenyl)-5-chloro-1H-indol-3-yl]butan-1-amine
SMILESCCCCOc1ccc(-c2[nH]c3c(Br)cc(Cl)cc3c2CCCCN)cc1
InChIInChI=1S/C22H26BrClN2O/c1-2-3-12-27-17-9-7-15(8-10-17)21-18(6-4-5-11-25)19-13-16(24)14-20(23)22(19)26-21/h7-10,13-14,26H,2-6,11-12,25H2,1H3
InChIKeyUJIVZPWTXXAVSZ-UHFFFAOYSA-N
MW449.82 g/mol
LogP6.71
Rot. Bonds9

About 4-[7-bromo-2-(4-butoxyphenyl)-5-chloro-1H-indol-3-yl]butan-1-amine

4-[7-bromo-2-(4-butoxyphenyl)-5-chloro-1H-indol-3-yl]butan-1-amine (PubChem CID 3291202) has the molecular formula C22H26BrClN2O and a molecular weight of 449.82 g/mol. Its IUPAC name is 4-[7-bromo-2-(4-butoxyphenyl)-5-chloro-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[7-bromo-2-(4-butoxyphenyl)-5-chloro-1H-indol-3-yl]butan-1-amine
PubChem CID3291202
Molecular FormulaC22H26BrClN2O
Molecular Weight449.82 g/mol
Exact Mass448.09
IUPAC Name4-[7-bromo-2-(4-butoxyphenyl)-5-chloro-1H-indol-3-yl]butan-1-amine
SMILESCCCCOc1ccc(-c2[nH]c3c(Br)cc(Cl)cc3c2CCCCN)cc1
InChIInChI=1S/C22H26BrClN2O/c1-2-3-12-27-17-9-7-15(8-10-17)21-18(6-4-5-11-25)19-13-16(24)14-20(23)22(19)26-21/h7-10,13-14,26H,2-6,11-12,25H2,1H3
InChIKeyUJIVZPWTXXAVSZ-UHFFFAOYSA-N
XLogP6.71
TPSA51.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.82
LogP ≤ 56.71
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

4-[7-bromo-5-chloro-2-(4-phenylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4546142
4-[7-bromo-5-chloro-2-(3-methoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 3608432
4-[2-(4-butoxyphenyl)-5-iodo-1H-indol-3-yl]butan-1-amine
CID 3953124
4-[5-chloro-7-methyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 5099960
4-[7-bromo-2-(5-bromothiophen-2-yl)-5-chloro-1H-indol-3-yl]butan-1-amine
CID 4003137
4-[5-chloro-2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 3574598
4-[7-bromo-5-chloro-2-(2,4-difluorophenyl)-1H-indol-3-yl]butan-1-amine
CID 5022960
4-[7-bromo-5-chloro-2-(5-chlorothiophen-2-yl)-1H-indol-3-yl]butan-1-amine
CID 3349595
4-[7-bromo-5-chloro-2-(2-methylsulfanylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4669665
4-[5-chloro-2-(4-methoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 3892528
4-[7-bromo-5-chloro-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine
CID 3356917
4-[5-chloro-2-(4-methylphenyl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3615736

Frequently Asked Questions

What is the IUPAC name of 4-[7-bromo-2-(4-butoxyphenyl)-5-chloro-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[7-bromo-2-(4-butoxyphenyl)-5-chloro-1H-indol-3-yl]butan-1-amine (CID 3291202) is 4-[7-bromo-2-(4-butoxyphenyl)-5-chloro-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[7-bromo-2-(4-butoxyphenyl)-5-chloro-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[7-bromo-2-(4-butoxyphenyl)-5-chloro-1H-indol-3-yl]butan-1-amine is CCCCOc1ccc(-c2[nH]c3c(Br)cc(Cl)cc3c2CCCCN)cc1.
What is the InChIKey of 4-[7-bromo-2-(4-butoxyphenyl)-5-chloro-1H-indol-3-yl]butan-1-amine?
The InChIKey is UJIVZPWTXXAVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrClN2O/c1-2-3-12-27-17-9-7-15(8-10-17)21-18(6-4-5-11-25)19-13-16(24)14-20(23)22(19)26-21/h7-10,13-14,26H,2-6,11-12,25H2,1H3.
What are the key properties of 4-[7-bromo-2-(4-butoxyphenyl)-5-chloro-1H-indol-3-yl]butan-1-amine?
4-[7-bromo-2-(4-butoxyphenyl)-5-chloro-1H-indol-3-yl]butan-1-amine has a molecular weight of 449.82 g/mol, XLogP of 6.71, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-bromo-2-(4-butoxyphenyl)-5-chloro-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 3291202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).