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

C23H21NO2 — CID 102457345

IUPAC9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one
SMILESCC1(C)CC(=O)C2=C(C1)Oc1ccccc1C2c1c[nH]c2ccccc12
InChIInChI=1S/C23H21NO2/c1-23(2)11-18(25)22-20(12-23)26-19-10-6-4-8-15(19)21(22)16-13-24-17-9-5-3-7-14(16)17/h3-10,13,21,24H,11-12H2,1-2H3
InChIKeyJTBRUPMVFLTCRP-UHFFFAOYSA-N
MW343.43 g/mol
LogP5.34
Rot. Bonds1

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

9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one (PubChem CID 102457345) has the molecular formula C23H21NO2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one.

Molecular Properties

Compound Name9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one
PubChem CID102457345
Molecular FormulaC23H21NO2
Molecular Weight343.43 g/mol
Exact Mass343.16
IUPAC Name9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one
SMILESCC1(C)CC(=O)C2=C(C1)Oc1ccccc1C2c1c[nH]c2ccccc12
InChIInChI=1S/C23H21NO2/c1-23(2)11-18(25)22-20(12-23)26-19-10-6-4-8-15(19)21(22)16-13-24-17-9-5-3-7-14(16)17/h3-10,13,21,24H,11-12H2,1-2H3
InChIKeyJTBRUPMVFLTCRP-UHFFFAOYSA-N
XLogP5.34
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.43
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one?
The IUPAC name of 9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one (CID 102457345) is 9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one.
What is the SMILES notation for 9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one?
The canonical SMILES for 9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one is CC1(C)CC(=O)C2=C(C1)Oc1ccccc1C2c1c[nH]c2ccccc12.
What is the InChIKey of 9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one?
The InChIKey is JTBRUPMVFLTCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO2/c1-23(2)11-18(25)22-20(12-23)26-19-10-6-4-8-15(19)21(22)16-13-24-17-9-5-3-7-14(16)17/h3-10,13,21,24H,11-12H2,1-2H3.
What are the key properties of 9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one?
9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one has a molecular weight of 343.43 g/mol, XLogP of 5.34, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one is sourced from PubChem (CID 102457345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).