5-hydroxy-9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one

C23H21NO3 — CID 118723032

IUPAC5-hydroxy-9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one
SMILESCC1(C)CC(=O)C2=C(C1)Oc1c(O)cccc1C2c1c[nH]c2ccccc12
InChIInChI=1S/C23H21NO3/c1-23(2)10-18(26)21-19(11-23)27-22-14(7-5-9-17(22)25)20(21)15-12-24-16-8-4-3-6-13(15)16/h3-9,12,20,24-25H,10-11H2,1-2H3
InChIKeyLWZUOUSBLXMHGO-UHFFFAOYSA-N
MW359.43 g/mol
LogP5.04
Rot. Bonds1

About 5-hydroxy-9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one

5-hydroxy-9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one (PubChem CID 118723032) has the molecular formula C23H21NO3 and a molecular weight of 359.43 g/mol. Its IUPAC name is 5-hydroxy-9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one.

Molecular Properties

Compound Name5-hydroxy-9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one
PubChem CID118723032
Molecular FormulaC23H21NO3
Molecular Weight359.43 g/mol
Exact Mass359.15
IUPAC Name5-hydroxy-9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one
SMILESCC1(C)CC(=O)C2=C(C1)Oc1c(O)cccc1C2c1c[nH]c2ccccc12
InChIInChI=1S/C23H21NO3/c1-23(2)10-18(26)21-19(11-23)27-22-14(7-5-9-17(22)25)20(21)15-12-24-16-8-4-3-6-13(15)16/h3-9,12,20,24-25H,10-11H2,1-2H3
InChIKeyLWZUOUSBLXMHGO-UHFFFAOYSA-N
XLogP5.04
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.43
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one?
The IUPAC name of 5-hydroxy-9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one (CID 118723032) is 5-hydroxy-9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one.
What is the SMILES notation for 5-hydroxy-9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one?
The canonical SMILES for 5-hydroxy-9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one is CC1(C)CC(=O)C2=C(C1)Oc1c(O)cccc1C2c1c[nH]c2ccccc12.
What is the InChIKey of 5-hydroxy-9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one?
The InChIKey is LWZUOUSBLXMHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO3/c1-23(2)10-18(26)21-19(11-23)27-22-14(7-5-9-17(22)25)20(21)15-12-24-16-8-4-3-6-13(15)16/h3-9,12,20,24-25H,10-11H2,1-2H3.
What are the key properties of 5-hydroxy-9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one?
5-hydroxy-9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one has a molecular weight of 359.43 g/mol, XLogP of 5.04, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one is sourced from PubChem (CID 118723032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).