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

C27H30N2O2 — CID 118723036

IUPAC6-(diethylamino)-9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one
SMILESCCN(CC)c1ccc2c(c1)OC1=C(C(=O)CC(C)(C)C1)C2c1c[nH]c2ccccc12
InChIInChI=1S/C27H30N2O2/c1-5-29(6-2)17-11-12-19-23(13-17)31-24-15-27(3,4)14-22(30)26(24)25(19)20-16-28-21-10-8-7-9-18(20)21/h7-13,16,25,28H,5-6,14-15H2,1-4H3
InChIKeySUDPUHBDZHEISC-UHFFFAOYSA-N
MW414.55 g/mol
LogP6.18
Rot. Bonds4

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

6-(diethylamino)-9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one (PubChem CID 118723036) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 6-(diethylamino)-9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one.

Molecular Properties

Compound Name6-(diethylamino)-9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one
PubChem CID118723036
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Name6-(diethylamino)-9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one
SMILESCCN(CC)c1ccc2c(c1)OC1=C(C(=O)CC(C)(C)C1)C2c1c[nH]c2ccccc12
InChIInChI=1S/C27H30N2O2/c1-5-29(6-2)17-11-12-19-23(13-17)31-24-15-27(3,4)14-22(30)26(24)25(19)20-16-28-21-10-8-7-9-18(20)21/h7-13,16,25,28H,5-6,14-15H2,1-4H3
InChIKeySUDPUHBDZHEISC-UHFFFAOYSA-N
XLogP6.18
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(diethylamino)-9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one?
The IUPAC name of 6-(diethylamino)-9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one (CID 118723036) is 6-(diethylamino)-9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one.
What is the SMILES notation for 6-(diethylamino)-9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one?
The canonical SMILES for 6-(diethylamino)-9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one is CCN(CC)c1ccc2c(c1)OC1=C(C(=O)CC(C)(C)C1)C2c1c[nH]c2ccccc12.
What is the InChIKey of 6-(diethylamino)-9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one?
The InChIKey is SUDPUHBDZHEISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2/c1-5-29(6-2)17-11-12-19-23(13-17)31-24-15-27(3,4)14-22(30)26(24)25(19)20-16-28-21-10-8-7-9-18(20)21/h7-13,16,25,28H,5-6,14-15H2,1-4H3.
What are the key properties of 6-(diethylamino)-9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one?
6-(diethylamino)-9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one has a molecular weight of 414.55 g/mol, XLogP of 6.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(diethylamino)-9-(1H-indol-3-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one is sourced from PubChem (CID 118723036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).