2-[4-[(1S)-5-bromo-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]propane-1,3-diol

C16H23BrN2O2 — CID 171524846

IUPAC2-[4-[(1S)-5-bromo-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]propane-1,3-diol
SMILESOCC(CO)N1CCN([C@H]2CCc3cc(Br)ccc32)CC1
InChIInChI=1S/C16H23BrN2O2/c17-13-2-3-15-12(9-13)1-4-16(15)19-7-5-18(6-8-19)14(10-20)11-21/h2-3,9,14,16,20-21H,1,4-8,10-11H2/t16-/m0/s1
InChIKeyBRAJMPITTOLSSZ-INIZCTEOSA-N
MW355.28 g/mol
LogP1.41
Rot. Bonds4

About 2-[4-[(1S)-5-bromo-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]propane-1,3-diol

2-[4-[(1S)-5-bromo-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]propane-1,3-diol (PubChem CID 171524846) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is 2-[4-[(1S)-5-bromo-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]propane-1,3-diol.

Molecular Properties

Compound Name2-[4-[(1S)-5-bromo-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]propane-1,3-diol
PubChem CID171524846
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Name2-[4-[(1S)-5-bromo-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]propane-1,3-diol
SMILESOCC(CO)N1CCN([C@H]2CCc3cc(Br)ccc32)CC1
InChIInChI=1S/C16H23BrN2O2/c17-13-2-3-15-12(9-13)1-4-16(15)19-7-5-18(6-8-19)14(10-20)11-21/h2-3,9,14,16,20-21H,1,4-8,10-11H2/t16-/m0/s1
InChIKeyBRAJMPITTOLSSZ-INIZCTEOSA-N
XLogP1.41
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S)-5-bromo-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]propane-1,3-diol?
The IUPAC name of 2-[4-[(1S)-5-bromo-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]propane-1,3-diol (CID 171524846) is 2-[4-[(1S)-5-bromo-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]propane-1,3-diol.
What is the SMILES notation for 2-[4-[(1S)-5-bromo-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]propane-1,3-diol?
The canonical SMILES for 2-[4-[(1S)-5-bromo-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]propane-1,3-diol is OCC(CO)N1CCN([C@H]2CCc3cc(Br)ccc32)CC1.
What is the InChIKey of 2-[4-[(1S)-5-bromo-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]propane-1,3-diol?
The InChIKey is BRAJMPITTOLSSZ-INIZCTEOSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c17-13-2-3-15-12(9-13)1-4-16(15)19-7-5-18(6-8-19)14(10-20)11-21/h2-3,9,14,16,20-21H,1,4-8,10-11H2/t16-/m0/s1.
What are the key properties of 2-[4-[(1S)-5-bromo-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]propane-1,3-diol?
2-[4-[(1S)-5-bromo-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]propane-1,3-diol has a molecular weight of 355.28 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S)-5-bromo-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]propane-1,3-diol is sourced from PubChem (CID 171524846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).