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

C23H20BrNO2 — CID 134842574

IUPAC6-bromo-9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one
SMILESCC1(C)CC(=O)C2=C(C1)Oc1cc(Br)ccc1C2c1c[nH]c2ccccc12
InChIInChI=1S/C23H20BrNO2/c1-23(2)10-18(26)22-20(11-23)27-19-9-13(24)7-8-15(19)21(22)16-12-25-17-6-4-3-5-14(16)17/h3-9,12,21,25H,10-11H2,1-2H3
InChIKeyAEBZHWYEJFWVKZ-UHFFFAOYSA-N
MW422.32 g/mol
LogP6.10
Rot. Bonds1

About 6-bromo-9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one

6-bromo-9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one (PubChem CID 134842574) has the molecular formula C23H20BrNO2 and a molecular weight of 422.32 g/mol. Its IUPAC name is 6-bromo-9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one.

Molecular Properties

Compound Name6-bromo-9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one
PubChem CID134842574
Molecular FormulaC23H20BrNO2
Molecular Weight422.32 g/mol
Exact Mass421.07
IUPAC Name6-bromo-9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one
SMILESCC1(C)CC(=O)C2=C(C1)Oc1cc(Br)ccc1C2c1c[nH]c2ccccc12
InChIInChI=1S/C23H20BrNO2/c1-23(2)10-18(26)22-20(11-23)27-19-9-13(24)7-8-15(19)21(22)16-12-25-17-6-4-3-5-14(16)17/h3-9,12,21,25H,10-11H2,1-2H3
InChIKeyAEBZHWYEJFWVKZ-UHFFFAOYSA-N
XLogP6.10
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.32
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 6-bromo-9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one with MolForge

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Related Compounds

3-(1H-indol-3-yl)-3-(2-methoxyphenyl)-N-(2-phenylethyl)propanamide
CID 45961148
2-(4-bromophenyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 2986096
3-(5-bromo-1H-indol-3-yl)-1-(4-methoxyphenyl)-2-propen-1-one
CID 5720121
9-(1h-Indol-3-yl)-2,3,4,9-tetrahydro-1h-xanthen-1-one
CID 101893821
9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one
CID 102457345
5-hydroxy-9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one
CID 118723032
9-(1H-indol-3-yl)-6-methoxy-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one
CID 118723033
8-bromo-9-(1H-indol-3-yl)-5-methoxy-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one
CID 118723034
5,7-ditert-butyl-9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one
CID 118723035
6-(diethylamino)-9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one
CID 118723036
12-(1H-indol-3-yl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthen-11-one
CID 118723038
6-hydroxy-9-(1H-indol-3-yl)-2,3,4,9-tetrahydroxanthen-1-one
CID 118723039

Frequently Asked Questions

What is the IUPAC name of 6-bromo-9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one?
The IUPAC name of 6-bromo-9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one (CID 134842574) is 6-bromo-9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one.
What is the SMILES notation for 6-bromo-9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one?
The canonical SMILES for 6-bromo-9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one is CC1(C)CC(=O)C2=C(C1)Oc1cc(Br)ccc1C2c1c[nH]c2ccccc12.
What is the InChIKey of 6-bromo-9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one?
The InChIKey is AEBZHWYEJFWVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrNO2/c1-23(2)10-18(26)22-20(11-23)27-19-9-13(24)7-8-15(19)21(22)16-12-25-17-6-4-3-5-14(16)17/h3-9,12,21,25H,10-11H2,1-2H3.
What are the key properties of 6-bromo-9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one?
6-bromo-9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one has a molecular weight of 422.32 g/mol, XLogP of 6.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one is sourced from PubChem (CID 134842574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).