2-[5-[1-(4-bromophenyl)indol-5-yl]pentyl-methylamino]ethanol

C22H27BrN2O — CID 18679473

IUPAC2-[5-[1-(4-bromophenyl)indol-5-yl]pentyl-methylamino]ethanol
SMILESCN(CCO)CCCCCc1ccc2c(ccn2-c2ccc(Br)cc2)c1
InChIInChI=1S/C22H27BrN2O/c1-24(15-16-26)13-4-2-3-5-18-6-11-22-19(17-18)12-14-25(22)21-9-7-20(23)8-10-21/h6-12,14,17,26H,2-5,13,15-16H2,1H3
InChIKeyGNEMATFKPPYNEC-UHFFFAOYSA-N
MW415.38 g/mol
LogP5.03
Rot. Bonds9

About 2-[5-[1-(4-bromophenyl)indol-5-yl]pentyl-methylamino]ethanol

2-[5-[1-(4-bromophenyl)indol-5-yl]pentyl-methylamino]ethanol (PubChem CID 18679473) has the molecular formula C22H27BrN2O and a molecular weight of 415.38 g/mol. Its IUPAC name is 2-[5-[1-(4-bromophenyl)indol-5-yl]pentyl-methylamino]ethanol.

Molecular Properties

Compound Name2-[5-[1-(4-bromophenyl)indol-5-yl]pentyl-methylamino]ethanol
PubChem CID18679473
Molecular FormulaC22H27BrN2O
Molecular Weight415.38 g/mol
Exact Mass414.13
IUPAC Name2-[5-[1-(4-bromophenyl)indol-5-yl]pentyl-methylamino]ethanol
SMILESCN(CCO)CCCCCc1ccc2c(ccn2-c2ccc(Br)cc2)c1
InChIInChI=1S/C22H27BrN2O/c1-24(15-16-26)13-4-2-3-5-18-6-11-22-19(17-18)12-14-25(22)21-9-7-20(23)8-10-21/h6-12,14,17,26H,2-5,13,15-16H2,1H3
InChIKeyGNEMATFKPPYNEC-UHFFFAOYSA-N
XLogP5.03
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.38
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[5-[1-(4-bromophenyl)indol-5-yl]pentyl-methylamino]ethanol?
The IUPAC name of 2-[5-[1-(4-bromophenyl)indol-5-yl]pentyl-methylamino]ethanol (CID 18679473) is 2-[5-[1-(4-bromophenyl)indol-5-yl]pentyl-methylamino]ethanol.
What is the SMILES notation for 2-[5-[1-(4-bromophenyl)indol-5-yl]pentyl-methylamino]ethanol?
The canonical SMILES for 2-[5-[1-(4-bromophenyl)indol-5-yl]pentyl-methylamino]ethanol is CN(CCO)CCCCCc1ccc2c(ccn2-c2ccc(Br)cc2)c1.
What is the InChIKey of 2-[5-[1-(4-bromophenyl)indol-5-yl]pentyl-methylamino]ethanol?
The InChIKey is GNEMATFKPPYNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O/c1-24(15-16-26)13-4-2-3-5-18-6-11-22-19(17-18)12-14-25(22)21-9-7-20(23)8-10-21/h6-12,14,17,26H,2-5,13,15-16H2,1H3.
What are the key properties of 2-[5-[1-(4-bromophenyl)indol-5-yl]pentyl-methylamino]ethanol?
2-[5-[1-(4-bromophenyl)indol-5-yl]pentyl-methylamino]ethanol has a molecular weight of 415.38 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-(4-bromophenyl)indol-5-yl]pentyl-methylamino]ethanol is sourced from PubChem (CID 18679473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).