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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Related Compounds

(2R)-3-[4-[(1S)-5-bromo-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]propane-1,2-diol
CID 171524934
2-[4-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol
CID 171525185
[4-(5-bromo-2,3-dihydro-1H-inden-1-yl)piperazin-1-yl] hydrogen carbonate
CID 141293809
(7R,8aS)-2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
CID 171524899
1-[1-(5-bromo-2,3-dihydro-1H-inden-1-yl)pyrrolidin-3-yl]ethanamine
CID 113360675
methyl (3S)-1-(5-bromo-2,3-dihydro-1H-inden-1-yl)pyrrolidine-3-carboxylate
CID 164560750
2-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522034
1-[(1S)-5-bromo-2,3-dihydro-1H-inden-1-yl]-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]piperazine
CID 171525068
1-(4-propan-2-ylpiperazin-1-yl)-2,3-dihydro-1H-inden-5-amine
CID 79742082
[4-(5-bromo-2,3-dihydro-1H-inden-1-yl)morpholin-2-yl]methanamine
CID 114397824
(1S)-1-pyrrolidin-1-yl-2,3-dihydro-1H-inden-5-ol
CID 129390892
(2R)-2-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]-3-phenylpropan-1-ol
CID 104926175

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).