4-bromo-1-(4-phenylbutyl)indole

C18H18BrN — CID 114334837

IUPAC4-bromo-1-(4-phenylbutyl)indole
SMILESBrc1cccc2c1ccn2CCCCc1ccccc1
InChIInChI=1S/C18H18BrN/c19-17-10-6-11-18-16(17)12-14-20(18)13-5-4-9-15-7-2-1-3-8-15/h1-3,6-8,10-12,14H,4-5,9,13H2
InChIKeySHYAOPVDYMNJRG-UHFFFAOYSA-N
MW328.25 g/mol
LogP5.43
Rot. Bonds5

About 4-bromo-1-(4-phenylbutyl)indole

4-bromo-1-(4-phenylbutyl)indole (PubChem CID 114334837) has the molecular formula C18H18BrN and a molecular weight of 328.25 g/mol. Its IUPAC name is 4-bromo-1-(4-phenylbutyl)indole.

Molecular Properties

Compound Name4-bromo-1-(4-phenylbutyl)indole
PubChem CID114334837
Molecular FormulaC18H18BrN
Molecular Weight328.25 g/mol
Exact Mass327.06
IUPAC Name4-bromo-1-(4-phenylbutyl)indole
SMILESBrc1cccc2c1ccn2CCCCc1ccccc1
InChIInChI=1S/C18H18BrN/c19-17-10-6-11-18-16(17)12-14-20(18)13-5-4-9-15-7-2-1-3-8-15/h1-3,6-8,10-12,14H,4-5,9,13H2
InChIKeySHYAOPVDYMNJRG-UHFFFAOYSA-N
XLogP5.43
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.25
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1-(3-phenylpropyl)indole
CID 116625927
1-(4-phenylbutyl)indole-4-carbonitrile
CID 107919078
3-(4-bromoindol-1-yl)propan-1-ol
CID 66827430
4-bromo-1-(2-pyridin-4-ylethyl)indole
CID 116625918
4-(4-bromoindol-1-yl)-N-methylbutan-1-amine
CID 115352042
2-(4-bromoindol-1-yl)ethanol
CID 66827454
1-(3-phenylpropyl)indole-4-carbonitrile
CID 107918950
6-bromo-1-(4-phenylbutyl)indole
CID 114334825
methyl 4-(4-bromoindol-1-yl)butanoate
CID 115351462
4-bromo-1-(2-methylsulfanylethyl)indole
CID 116626132
4-ethyl-1-(2-phenylethyl)indole
CID 143158245
1-[2-(3-phenylpropoxy)ethyl]indol-4-ol
CID 18351773

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(4-phenylbutyl)indole?
The IUPAC name of 4-bromo-1-(4-phenylbutyl)indole (CID 114334837) is 4-bromo-1-(4-phenylbutyl)indole.
What is the SMILES notation for 4-bromo-1-(4-phenylbutyl)indole?
The canonical SMILES for 4-bromo-1-(4-phenylbutyl)indole is Brc1cccc2c1ccn2CCCCc1ccccc1.
What is the InChIKey of 4-bromo-1-(4-phenylbutyl)indole?
The InChIKey is SHYAOPVDYMNJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN/c19-17-10-6-11-18-16(17)12-14-20(18)13-5-4-9-15-7-2-1-3-8-15/h1-3,6-8,10-12,14H,4-5,9,13H2.
What are the key properties of 4-bromo-1-(4-phenylbutyl)indole?
4-bromo-1-(4-phenylbutyl)indole has a molecular weight of 328.25 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(4-phenylbutyl)indole is sourced from PubChem (CID 114334837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).