5,7-ditert-butyl-9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one

C31H37NO2 — CID 118723035

IUPAC5,7-ditert-butyl-9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one
SMILESCC1(C)CC(=O)C2=C(C1)Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)C2c1c[nH]c2ccccc12
InChIInChI=1S/C31H37NO2/c1-29(2,3)18-13-20-26(21-17-32-23-12-10-9-11-19(21)23)27-24(33)15-31(7,8)16-25(27)34-28(20)22(14-18)30(4,5)6/h9-14,17,26,32H,15-16H2,1-8H3
InChIKeyZCYYHXVAGZIBGW-UHFFFAOYSA-N
MW455.64 g/mol
LogP7.93
Rot. Bonds1

About 5,7-ditert-butyl-9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one

5,7-ditert-butyl-9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one (PubChem CID 118723035) has the molecular formula C31H37NO2 and a molecular weight of 455.64 g/mol. Its IUPAC name is 5,7-ditert-butyl-9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one.

Molecular Properties

Compound Name5,7-ditert-butyl-9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one
PubChem CID118723035
Molecular FormulaC31H37NO2
Molecular Weight455.64 g/mol
Exact Mass455.28
IUPAC Name5,7-ditert-butyl-9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one
SMILESCC1(C)CC(=O)C2=C(C1)Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)C2c1c[nH]c2ccccc12
InChIInChI=1S/C31H37NO2/c1-29(2,3)18-13-20-26(21-17-32-23-12-10-9-11-19(21)23)27-24(33)15-31(7,8)16-25(27)34-28(20)22(14-18)30(4,5)6/h9-14,17,26,32H,15-16H2,1-8H3
InChIKeyZCYYHXVAGZIBGW-UHFFFAOYSA-N
XLogP7.93
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.64
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,7-ditert-butyl-9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one?
The IUPAC name of 5,7-ditert-butyl-9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one (CID 118723035) is 5,7-ditert-butyl-9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one.
What is the SMILES notation for 5,7-ditert-butyl-9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one?
The canonical SMILES for 5,7-ditert-butyl-9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one is CC1(C)CC(=O)C2=C(C1)Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)C2c1c[nH]c2ccccc12.
What is the InChIKey of 5,7-ditert-butyl-9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one?
The InChIKey is ZCYYHXVAGZIBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO2/c1-29(2,3)18-13-20-26(21-17-32-23-12-10-9-11-19(21)23)27-24(33)15-31(7,8)16-25(27)34-28(20)22(14-18)30(4,5)6/h9-14,17,26,32H,15-16H2,1-8H3.
What are the key properties of 5,7-ditert-butyl-9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one?
5,7-ditert-butyl-9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one has a molecular weight of 455.64 g/mol, XLogP of 7.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-ditert-butyl-9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one is sourced from PubChem (CID 118723035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).