1-(4-hydroxy-2,3-dihydro-1H-indol-5-yl)-4-phenylbutane-2,3-diol

C18H21NO3 — CID 67602021

IUPAC1-(4-hydroxy-2,3-dihydro-1H-indol-5-yl)-4-phenylbutane-2,3-diol
SMILESOc1c(CC(O)C(O)Cc2ccccc2)ccc2c1CCN2
InChIInChI=1S/C18H21NO3/c20-16(10-12-4-2-1-3-5-12)17(21)11-13-6-7-15-14(18(13)22)8-9-19-15/h1-7,16-17,19-22H,8-11H2
InChIKeyWYQLRIRHPDRSNI-UHFFFAOYSA-N
MW299.37 g/mol
LogP1.87
Rot. Bonds5

About 1-(4-hydroxy-2,3-dihydro-1H-indol-5-yl)-4-phenylbutane-2,3-diol

1-(4-hydroxy-2,3-dihydro-1H-indol-5-yl)-4-phenylbutane-2,3-diol (PubChem CID 67602021) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-(4-hydroxy-2,3-dihydro-1H-indol-5-yl)-4-phenylbutane-2,3-diol.

Molecular Properties

Compound Name1-(4-hydroxy-2,3-dihydro-1H-indol-5-yl)-4-phenylbutane-2,3-diol
PubChem CID67602021
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name1-(4-hydroxy-2,3-dihydro-1H-indol-5-yl)-4-phenylbutane-2,3-diol
SMILESOc1c(CC(O)C(O)Cc2ccccc2)ccc2c1CCN2
InChIInChI=1S/C18H21NO3/c20-16(10-12-4-2-1-3-5-12)17(21)11-13-6-7-15-14(18(13)22)8-9-19-15/h1-7,16-17,19-22H,8-11H2
InChIKeyWYQLRIRHPDRSNI-UHFFFAOYSA-N
XLogP1.87
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2,3-dihydro-1H-indol-5-yl)-4-phenylbutane-2,3-diol?
The IUPAC name of 1-(4-hydroxy-2,3-dihydro-1H-indol-5-yl)-4-phenylbutane-2,3-diol (CID 67602021) is 1-(4-hydroxy-2,3-dihydro-1H-indol-5-yl)-4-phenylbutane-2,3-diol.
What is the SMILES notation for 1-(4-hydroxy-2,3-dihydro-1H-indol-5-yl)-4-phenylbutane-2,3-diol?
The canonical SMILES for 1-(4-hydroxy-2,3-dihydro-1H-indol-5-yl)-4-phenylbutane-2,3-diol is Oc1c(CC(O)C(O)Cc2ccccc2)ccc2c1CCN2.
What is the InChIKey of 1-(4-hydroxy-2,3-dihydro-1H-indol-5-yl)-4-phenylbutane-2,3-diol?
The InChIKey is WYQLRIRHPDRSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c20-16(10-12-4-2-1-3-5-12)17(21)11-13-6-7-15-14(18(13)22)8-9-19-15/h1-7,16-17,19-22H,8-11H2.
What are the key properties of 1-(4-hydroxy-2,3-dihydro-1H-indol-5-yl)-4-phenylbutane-2,3-diol?
1-(4-hydroxy-2,3-dihydro-1H-indol-5-yl)-4-phenylbutane-2,3-diol has a molecular weight of 299.37 g/mol, XLogP of 1.87, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-2,3-dihydro-1H-indol-5-yl)-4-phenylbutane-2,3-diol is sourced from PubChem (CID 67602021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).