12-(1H-indol-3-yl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthen-11-one

C27H23NO2 — CID 118723038

IUPAC12-(1H-indol-3-yl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthen-11-one
SMILESCC1(C)CC(=O)C2=C(C1)Oc1ccc3ccccc3c1C2c1c[nH]c2ccccc12
InChIInChI=1S/C27H23NO2/c1-27(2)13-21(29)26-23(14-27)30-22-12-11-16-7-3-4-8-17(16)24(22)25(26)19-15-28-20-10-6-5-9-18(19)20/h3-12,15,25,28H,13-14H2,1-2H3
InChIKeyVMUCEMQMGOMEOC-UHFFFAOYSA-N
MW393.49 g/mol
LogP6.49
Rot. Bonds1

About 12-(1H-indol-3-yl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthen-11-one

12-(1H-indol-3-yl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthen-11-one (PubChem CID 118723038) has the molecular formula C27H23NO2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 12-(1H-indol-3-yl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthen-11-one.

Molecular Properties

Compound Name12-(1H-indol-3-yl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthen-11-one
PubChem CID118723038
Molecular FormulaC27H23NO2
Molecular Weight393.49 g/mol
Exact Mass393.17
IUPAC Name12-(1H-indol-3-yl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthen-11-one
SMILESCC1(C)CC(=O)C2=C(C1)Oc1ccc3ccccc3c1C2c1c[nH]c2ccccc12
InChIInChI=1S/C27H23NO2/c1-27(2)13-21(29)26-23(14-27)30-22-12-11-16-7-3-4-8-17(16)24(22)25(26)19-15-28-20-10-6-5-9-18(19)20/h3-12,15,25,28H,13-14H2,1-2H3
InChIKeyVMUCEMQMGOMEOC-UHFFFAOYSA-N
XLogP6.49
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.49
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 12-(1H-indol-3-yl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthen-11-one?
The IUPAC name of 12-(1H-indol-3-yl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthen-11-one (CID 118723038) is 12-(1H-indol-3-yl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthen-11-one.
What is the SMILES notation for 12-(1H-indol-3-yl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthen-11-one?
The canonical SMILES for 12-(1H-indol-3-yl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthen-11-one is CC1(C)CC(=O)C2=C(C1)Oc1ccc3ccccc3c1C2c1c[nH]c2ccccc12.
What is the InChIKey of 12-(1H-indol-3-yl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthen-11-one?
The InChIKey is VMUCEMQMGOMEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO2/c1-27(2)13-21(29)26-23(14-27)30-22-12-11-16-7-3-4-8-17(16)24(22)25(26)19-15-28-20-10-6-5-9-18(19)20/h3-12,15,25,28H,13-14H2,1-2H3.
What are the key properties of 12-(1H-indol-3-yl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthen-11-one?
12-(1H-indol-3-yl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthen-11-one has a molecular weight of 393.49 g/mol, XLogP of 6.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(1H-indol-3-yl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthen-11-one is sourced from PubChem (CID 118723038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).