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PBXHEQDPZZWZMI-UHFFFAOYSA-N

C21H23BrN2O — CID 54181181

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-[2-[4-(4-bromophenoxy)piperidin-1-yl]ethyl]-1H-indole
SMILESBrc1ccc(OC2CCN(CCc3c[nH]c4ccccc34)CC2)cc1
InChIInChI=1S/C21H23BrN2O/c22-17-5-7-18(8-6-17)25-19-10-13-24(14-11-19)12-9-16-15-23-21-4-2-1-3-20(16)21/h1-8,15,19,23H,9-14H2
InChIKeyPBXHEQDPZZWZMI-UHFFFAOYSA-N
MW399.33 g/mol
LogP5.02
Rot. Bonds5

About PBXHEQDPZZWZMI-UHFFFAOYSA-N

PBXHEQDPZZWZMI-UHFFFAOYSA-N (PubChem CID 54181181) has the molecular formula C21H23BrN2O and a molecular weight of 399.33 g/mol. Its IUPAC name is 3-[2-[4-(4-bromophenoxy)piperidin-1-yl]ethyl]-1H-indole.

Molecular Properties

Compound NamePBXHEQDPZZWZMI-UHFFFAOYSA-N
PubChem CID54181181
Molecular FormulaC21H23BrN2O
Molecular Weight399.33 g/mol
Exact Mass398.10
IUPAC Name3-[2-[4-(4-bromophenoxy)piperidin-1-yl]ethyl]-1H-indole
SMILESBrc1ccc(OC2CCN(CCc3c[nH]c4ccccc34)CC2)cc1
InChIInChI=1S/C21H23BrN2O/c22-17-5-7-18(8-6-17)25-19-10-13-24(14-11-19)12-9-16-15-23-21-4-2-1-3-20(16)21/h1-8,15,19,23H,9-14H2
InChIKeyPBXHEQDPZZWZMI-UHFFFAOYSA-N
XLogP5.02
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.33
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of PBXHEQDPZZWZMI-UHFFFAOYSA-N?
The IUPAC name of PBXHEQDPZZWZMI-UHFFFAOYSA-N (CID 54181181) is 3-[2-[4-(4-bromophenoxy)piperidin-1-yl]ethyl]-1H-indole.
What is the SMILES notation for PBXHEQDPZZWZMI-UHFFFAOYSA-N?
The canonical SMILES for PBXHEQDPZZWZMI-UHFFFAOYSA-N is Brc1ccc(OC2CCN(CCc3c[nH]c4ccccc34)CC2)cc1.
What is the InChIKey of PBXHEQDPZZWZMI-UHFFFAOYSA-N?
The InChIKey is PBXHEQDPZZWZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O/c22-17-5-7-18(8-6-17)25-19-10-13-24(14-11-19)12-9-16-15-23-21-4-2-1-3-20(16)21/h1-8,15,19,23H,9-14H2.
What are the key properties of PBXHEQDPZZWZMI-UHFFFAOYSA-N?
PBXHEQDPZZWZMI-UHFFFAOYSA-N has a molecular weight of 399.33 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for PBXHEQDPZZWZMI-UHFFFAOYSA-N is sourced from PubChem (CID 54181181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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