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

C24H23NO3 — CID 118723033

IUPAC9-(1H-indol-3-yl)-6-methoxy-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one
SMILESCOc1ccc2c(c1)OC1=C(C(=O)CC(C)(C)C1)C2c1c[nH]c2ccccc12
InChIInChI=1S/C24H23NO3/c1-24(2)11-19(26)23-21(12-24)28-20-10-14(27-3)8-9-16(20)22(23)17-13-25-18-7-5-4-6-15(17)18/h4-10,13,22,25H,11-12H2,1-3H3
InChIKeyZYUKIYCEWARRJA-UHFFFAOYSA-N
MW373.45 g/mol
LogP5.34
Rot. Bonds2

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

9-(1H-indol-3-yl)-6-methoxy-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one (PubChem CID 118723033) has the molecular formula C24H23NO3 and a molecular weight of 373.45 g/mol. Its IUPAC name is 9-(1H-indol-3-yl)-6-methoxy-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one.

Molecular Properties

Compound Name9-(1H-indol-3-yl)-6-methoxy-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one
PubChem CID118723033
Molecular FormulaC24H23NO3
Molecular Weight373.45 g/mol
Exact Mass373.17
IUPAC Name9-(1H-indol-3-yl)-6-methoxy-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one
SMILESCOc1ccc2c(c1)OC1=C(C(=O)CC(C)(C)C1)C2c1c[nH]c2ccccc12
InChIInChI=1S/C24H23NO3/c1-24(2)11-19(26)23-21(12-24)28-20-10-14(27-3)8-9-16(20)22(23)17-13-25-18-7-5-4-6-15(17)18/h4-10,13,22,25H,11-12H2,1-3H3
InChIKeyZYUKIYCEWARRJA-UHFFFAOYSA-N
XLogP5.34
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.45
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-(1H-indol-3-yl)-6-methoxy-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one?
The IUPAC name of 9-(1H-indol-3-yl)-6-methoxy-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one (CID 118723033) is 9-(1H-indol-3-yl)-6-methoxy-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one.
What is the SMILES notation for 9-(1H-indol-3-yl)-6-methoxy-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one?
The canonical SMILES for 9-(1H-indol-3-yl)-6-methoxy-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one is COc1ccc2c(c1)OC1=C(C(=O)CC(C)(C)C1)C2c1c[nH]c2ccccc12.
What is the InChIKey of 9-(1H-indol-3-yl)-6-methoxy-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one?
The InChIKey is ZYUKIYCEWARRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO3/c1-24(2)11-19(26)23-21(12-24)28-20-10-14(27-3)8-9-16(20)22(23)17-13-25-18-7-5-4-6-15(17)18/h4-10,13,22,25H,11-12H2,1-3H3.
What are the key properties of 9-(1H-indol-3-yl)-6-methoxy-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one?
9-(1H-indol-3-yl)-6-methoxy-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one has a molecular weight of 373.45 g/mol, XLogP of 5.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1H-indol-3-yl)-6-methoxy-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one is sourced from PubChem (CID 118723033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).