4-[1-[3-[2-(3-bromophenyl)-1H-indol-3-yl]propylamino]ethyl]phenol

C25H25BrN2O — CID 11744418

IUPAC4-[1-[3-[2-(3-bromophenyl)-1H-indol-3-yl]propylamino]ethyl]phenol
SMILESCC(NCCCc1c(-c2cccc(Br)c2)[nH]c2ccccc12)c1ccc(O)cc1
InChIInChI=1S/C25H25BrN2O/c1-17(18-11-13-21(29)14-12-18)27-15-5-9-23-22-8-2-3-10-24(22)28-25(23)19-6-4-7-20(26)16-19/h2-4,6-8,10-14,16-17,27-29H,5,9,15H2,1H3
InChIKeyDJDBCHOVXHNUJE-UHFFFAOYSA-N
MW449.39 g/mol
LogP6.59
Rot. Bonds7

About 4-[1-[3-[2-(3-bromophenyl)-1H-indol-3-yl]propylamino]ethyl]phenol

4-[1-[3-[2-(3-bromophenyl)-1H-indol-3-yl]propylamino]ethyl]phenol (PubChem CID 11744418) has the molecular formula C25H25BrN2O and a molecular weight of 449.39 g/mol. Its IUPAC name is 4-[1-[3-[2-(3-bromophenyl)-1H-indol-3-yl]propylamino]ethyl]phenol.

Molecular Properties

Compound Name4-[1-[3-[2-(3-bromophenyl)-1H-indol-3-yl]propylamino]ethyl]phenol
PubChem CID11744418
Molecular FormulaC25H25BrN2O
Molecular Weight449.39 g/mol
Exact Mass448.12
IUPAC Name4-[1-[3-[2-(3-bromophenyl)-1H-indol-3-yl]propylamino]ethyl]phenol
SMILESCC(NCCCc1c(-c2cccc(Br)c2)[nH]c2ccccc12)c1ccc(O)cc1
InChIInChI=1S/C25H25BrN2O/c1-17(18-11-13-21(29)14-12-18)27-15-5-9-23-22-8-2-3-10-24(22)28-25(23)19-6-4-7-20(26)16-19/h2-4,6-8,10-14,16-17,27-29H,5,9,15H2,1H3
InChIKeyDJDBCHOVXHNUJE-UHFFFAOYSA-N
XLogP6.59
TPSA48.05 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.39
LogP ≤ 56.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-[2-(3-bromophenyl)-1H-indol-3-yl]propylamino]ethyl]phenol?
The IUPAC name of 4-[1-[3-[2-(3-bromophenyl)-1H-indol-3-yl]propylamino]ethyl]phenol (CID 11744418) is 4-[1-[3-[2-(3-bromophenyl)-1H-indol-3-yl]propylamino]ethyl]phenol.
What is the SMILES notation for 4-[1-[3-[2-(3-bromophenyl)-1H-indol-3-yl]propylamino]ethyl]phenol?
The canonical SMILES for 4-[1-[3-[2-(3-bromophenyl)-1H-indol-3-yl]propylamino]ethyl]phenol is CC(NCCCc1c(-c2cccc(Br)c2)[nH]c2ccccc12)c1ccc(O)cc1.
What is the InChIKey of 4-[1-[3-[2-(3-bromophenyl)-1H-indol-3-yl]propylamino]ethyl]phenol?
The InChIKey is DJDBCHOVXHNUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN2O/c1-17(18-11-13-21(29)14-12-18)27-15-5-9-23-22-8-2-3-10-24(22)28-25(23)19-6-4-7-20(26)16-19/h2-4,6-8,10-14,16-17,27-29H,5,9,15H2,1H3.
What are the key properties of 4-[1-[3-[2-(3-bromophenyl)-1H-indol-3-yl]propylamino]ethyl]phenol?
4-[1-[3-[2-(3-bromophenyl)-1H-indol-3-yl]propylamino]ethyl]phenol has a molecular weight of 449.39 g/mol, XLogP of 6.59, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-[2-(3-bromophenyl)-1H-indol-3-yl]propylamino]ethyl]phenol is sourced from PubChem (CID 11744418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).