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

C24H22BrNO3 — CID 118723034

IUPAC8-bromo-9-(1H-indol-3-yl)-5-methoxy-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one
SMILESCOc1ccc(Br)c2c1OC1=C(C(=O)CC(C)(C)C1)C2c1c[nH]c2ccccc12
InChIInChI=1S/C24H22BrNO3/c1-24(2)10-17(27)22-19(11-24)29-23-18(28-3)9-8-15(25)21(23)20(22)14-12-26-16-7-5-4-6-13(14)16/h4-9,12,20,26H,10-11H2,1-3H3
InChIKeyWMZTVHBTQRUTGG-UHFFFAOYSA-N
MW452.35 g/mol
LogP6.11
Rot. Bonds2

About 8-bromo-9-(1H-indol-3-yl)-5-methoxy-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one

8-bromo-9-(1H-indol-3-yl)-5-methoxy-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one (PubChem CID 118723034) has the molecular formula C24H22BrNO3 and a molecular weight of 452.35 g/mol. Its IUPAC name is 8-bromo-9-(1H-indol-3-yl)-5-methoxy-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one.

Molecular Properties

Compound Name8-bromo-9-(1H-indol-3-yl)-5-methoxy-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one
PubChem CID118723034
Molecular FormulaC24H22BrNO3
Molecular Weight452.35 g/mol
Exact Mass451.08
IUPAC Name8-bromo-9-(1H-indol-3-yl)-5-methoxy-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one
SMILESCOc1ccc(Br)c2c1OC1=C(C(=O)CC(C)(C)C1)C2c1c[nH]c2ccccc12
InChIInChI=1S/C24H22BrNO3/c1-24(2)10-17(27)22-19(11-24)29-23-18(28-3)9-8-15(25)21(23)20(22)14-12-26-16-7-5-4-6-13(14)16/h4-9,12,20,26H,10-11H2,1-3H3
InChIKeyWMZTVHBTQRUTGG-UHFFFAOYSA-N
XLogP6.11
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.35
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-9-(1H-indol-3-yl)-5-methoxy-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one?
The IUPAC name of 8-bromo-9-(1H-indol-3-yl)-5-methoxy-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one (CID 118723034) is 8-bromo-9-(1H-indol-3-yl)-5-methoxy-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one.
What is the SMILES notation for 8-bromo-9-(1H-indol-3-yl)-5-methoxy-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one?
The canonical SMILES for 8-bromo-9-(1H-indol-3-yl)-5-methoxy-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one is COc1ccc(Br)c2c1OC1=C(C(=O)CC(C)(C)C1)C2c1c[nH]c2ccccc12.
What is the InChIKey of 8-bromo-9-(1H-indol-3-yl)-5-methoxy-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one?
The InChIKey is WMZTVHBTQRUTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrNO3/c1-24(2)10-17(27)22-19(11-24)29-23-18(28-3)9-8-15(25)21(23)20(22)14-12-26-16-7-5-4-6-13(14)16/h4-9,12,20,26H,10-11H2,1-3H3.
What are the key properties of 8-bromo-9-(1H-indol-3-yl)-5-methoxy-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one?
8-bromo-9-(1H-indol-3-yl)-5-methoxy-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one has a molecular weight of 452.35 g/mol, XLogP of 6.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-9-(1H-indol-3-yl)-5-methoxy-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one is sourced from PubChem (CID 118723034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).