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

C29H24BrNO2 — CID 102457353

IUPAC7-bromo-3,3-dimethyl-9-(2-phenyl-1H-indol-3-yl)-4,9-dihydro-2H-xanthen-1-one
SMILESCC1(C)CC(=O)C2=C(C1)Oc1ccc(Br)cc1C2c1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C29H24BrNO2/c1-29(2)15-22(32)27-24(16-29)33-23-13-12-18(30)14-20(23)25(27)26-19-10-6-7-11-21(19)31-28(26)17-8-4-3-5-9-17/h3-14,25,31H,15-16H2,1-2H3
InChIKeyPSWUWENUJLLAKC-UHFFFAOYSA-N
MW498.42 g/mol
LogP7.76
Rot. Bonds2

About 7-bromo-3,3-dimethyl-9-(2-phenyl-1H-indol-3-yl)-4,9-dihydro-2H-xanthen-1-one

7-bromo-3,3-dimethyl-9-(2-phenyl-1H-indol-3-yl)-4,9-dihydro-2H-xanthen-1-one (PubChem CID 102457353) has the molecular formula C29H24BrNO2 and a molecular weight of 498.42 g/mol. Its IUPAC name is 7-bromo-3,3-dimethyl-9-(2-phenyl-1H-indol-3-yl)-4,9-dihydro-2H-xanthen-1-one.

Molecular Properties

Compound Name7-bromo-3,3-dimethyl-9-(2-phenyl-1H-indol-3-yl)-4,9-dihydro-2H-xanthen-1-one
PubChem CID102457353
Molecular FormulaC29H24BrNO2
Molecular Weight498.42 g/mol
Exact Mass497.10
IUPAC Name7-bromo-3,3-dimethyl-9-(2-phenyl-1H-indol-3-yl)-4,9-dihydro-2H-xanthen-1-one
SMILESCC1(C)CC(=O)C2=C(C1)Oc1ccc(Br)cc1C2c1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C29H24BrNO2/c1-29(2)15-22(32)27-24(16-29)33-23-13-12-18(30)14-20(23)25(27)26-19-10-6-7-11-21(19)31-28(26)17-8-4-3-5-9-17/h3-14,25,31H,15-16H2,1-2H3
InChIKeyPSWUWENUJLLAKC-UHFFFAOYSA-N
XLogP7.76
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.42
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-amino-5-(3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-1H-pyrimidine-2,4-dione
CID 71734367
12-(2-hydroxyphenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthen-11-one
CID 57342720
12-(2-fluorophenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthen-11-one
CID 56839649
(1S,9S)-14-bromo-5,5,9-trimethyl-8,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11(16),12,14-tetraen-3-one
CID 102507597
9-(3-bromophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 1101266
7-chloro-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one
CID 11475091
ethyl 2-amino-4-(5-bromo-2-phenylmethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 3903223
3,3-dimethyl-9-propylsulfanyl-4,9-dihydro-2H-xanthen-1-one
CID 102124800
12-(4-methoxyphenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthen-11-one
CID 101493789
2-amino-4-(1H-indol-3-yl)-3-isocyano-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one
CID 163197017
(9R)-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-7-nitro-4,9-dihydro-2H-xanthen-1-one
CID 6983261
2-anilino-3-benzoyl-4-(4-bromophenyl)-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one
CID 50917521

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3,3-dimethyl-9-(2-phenyl-1H-indol-3-yl)-4,9-dihydro-2H-xanthen-1-one?
The IUPAC name of 7-bromo-3,3-dimethyl-9-(2-phenyl-1H-indol-3-yl)-4,9-dihydro-2H-xanthen-1-one (CID 102457353) is 7-bromo-3,3-dimethyl-9-(2-phenyl-1H-indol-3-yl)-4,9-dihydro-2H-xanthen-1-one.
What is the SMILES notation for 7-bromo-3,3-dimethyl-9-(2-phenyl-1H-indol-3-yl)-4,9-dihydro-2H-xanthen-1-one?
The canonical SMILES for 7-bromo-3,3-dimethyl-9-(2-phenyl-1H-indol-3-yl)-4,9-dihydro-2H-xanthen-1-one is CC1(C)CC(=O)C2=C(C1)Oc1ccc(Br)cc1C2c1c(-c2ccccc2)[nH]c2ccccc12.
What is the InChIKey of 7-bromo-3,3-dimethyl-9-(2-phenyl-1H-indol-3-yl)-4,9-dihydro-2H-xanthen-1-one?
The InChIKey is PSWUWENUJLLAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24BrNO2/c1-29(2)15-22(32)27-24(16-29)33-23-13-12-18(30)14-20(23)25(27)26-19-10-6-7-11-21(19)31-28(26)17-8-4-3-5-9-17/h3-14,25,31H,15-16H2,1-2H3.
What are the key properties of 7-bromo-3,3-dimethyl-9-(2-phenyl-1H-indol-3-yl)-4,9-dihydro-2H-xanthen-1-one?
7-bromo-3,3-dimethyl-9-(2-phenyl-1H-indol-3-yl)-4,9-dihydro-2H-xanthen-1-one has a molecular weight of 498.42 g/mol, XLogP of 7.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3,3-dimethyl-9-(2-phenyl-1H-indol-3-yl)-4,9-dihydro-2H-xanthen-1-one is sourced from PubChem (CID 102457353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).