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

C24H22BrClN2 — CID 4546142

IUPAC4-[7-bromo-5-chloro-2-(4-phenylphenyl)-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2ccc(-c3ccccc3)cc2)[nH]c2c(Br)cc(Cl)cc12
InChIInChI=1S/C24H22BrClN2/c25-22-15-19(26)14-21-20(8-4-5-13-27)23(28-24(21)22)18-11-9-17(10-12-18)16-6-2-1-3-7-16/h1-3,6-7,9-12,14-15,28H,4-5,8,13,27H2
InChIKeyCYZBDLFJEVQNRA-UHFFFAOYSA-N
MW453.81 g/mol
LogP7.20
Rot. Bonds6

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

4-[7-bromo-5-chloro-2-(4-phenylphenyl)-1H-indol-3-yl]butan-1-amine (PubChem CID 4546142) has the molecular formula C24H22BrClN2 and a molecular weight of 453.81 g/mol. Its IUPAC name is 4-[7-bromo-5-chloro-2-(4-phenylphenyl)-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[7-bromo-5-chloro-2-(4-phenylphenyl)-1H-indol-3-yl]butan-1-amine
PubChem CID4546142
Molecular FormulaC24H22BrClN2
Molecular Weight453.81 g/mol
Exact Mass452.07
IUPAC Name4-[7-bromo-5-chloro-2-(4-phenylphenyl)-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2ccc(-c3ccccc3)cc2)[nH]c2c(Br)cc(Cl)cc12
InChIInChI=1S/C24H22BrClN2/c25-22-15-19(26)14-21-20(8-4-5-13-27)23(28-24(21)22)18-11-9-17(10-12-18)16-6-2-1-3-7-16/h1-3,6-7,9-12,14-15,28H,4-5,8,13,27H2
InChIKeyCYZBDLFJEVQNRA-UHFFFAOYSA-N
XLogP7.20
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.81
LogP ≤ 57.20
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-(5,7-dichloro-2-phenyl-1H-indol-3-yl)butan-1-amine
CID 3460456
4-[7-bromo-5-chloro-2-(3-methoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 3608432
4-[7-bromo-2-(4-butoxyphenyl)-5-chloro-1H-indol-3-yl]butan-1-amine
CID 3291202
4-[5-chloro-2-(4-phenylphenyl)-1H-indol-3-yl]butan-1-amine
CID 5035921
4-[7-bromo-5-chloro-2-(2-methylsulfanylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4669665
4-[7-bromo-2-(5-bromothiophen-2-yl)-5-chloro-1H-indol-3-yl]butan-1-amine
CID 4003137
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-(2,4-difluorophenyl)-1H-indol-3-yl]butan-1-amine
CID 5022960
4-[5-chloro-7-methyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 5099960
4-[5-chloro-2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 3574598
4-[2-(3-bromophenyl)-5-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3688892
4-[7-bromo-5-chloro-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine
CID 3356917

Frequently Asked Questions

What is the IUPAC name of 4-[7-bromo-5-chloro-2-(4-phenylphenyl)-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[7-bromo-5-chloro-2-(4-phenylphenyl)-1H-indol-3-yl]butan-1-amine (CID 4546142) is 4-[7-bromo-5-chloro-2-(4-phenylphenyl)-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[7-bromo-5-chloro-2-(4-phenylphenyl)-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[7-bromo-5-chloro-2-(4-phenylphenyl)-1H-indol-3-yl]butan-1-amine is NCCCCc1c(-c2ccc(-c3ccccc3)cc2)[nH]c2c(Br)cc(Cl)cc12.
What is the InChIKey of 4-[7-bromo-5-chloro-2-(4-phenylphenyl)-1H-indol-3-yl]butan-1-amine?
The InChIKey is CYZBDLFJEVQNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrClN2/c25-22-15-19(26)14-21-20(8-4-5-13-27)23(28-24(21)22)18-11-9-17(10-12-18)16-6-2-1-3-7-16/h1-3,6-7,9-12,14-15,28H,4-5,8,13,27H2.
What are the key properties of 4-[7-bromo-5-chloro-2-(4-phenylphenyl)-1H-indol-3-yl]butan-1-amine?
4-[7-bromo-5-chloro-2-(4-phenylphenyl)-1H-indol-3-yl]butan-1-amine has a molecular weight of 453.81 g/mol, XLogP of 7.20, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-bromo-5-chloro-2-(4-phenylphenyl)-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 4546142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).