3-[4-(diethylamino)-2-ethoxyphenyl]-3-(1,2-dimethylindol-3-yl)-2-benzofuran-1-one

C30H32N2O3 — CID 10227000

IUPAC3-[4-(diethylamino)-2-ethoxyphenyl]-3-(1,2-dimethylindol-3-yl)-2-benzofuran-1-one
SMILESCCOc1cc(N(CC)CC)ccc1C1(c2c(C)n(C)c3ccccc23)OC(=O)c2ccccc21
InChIInChI=1S/C30H32N2O3/c1-6-32(7-2)21-17-18-25(27(19-21)34-8-3)30(24-15-11-9-13-22(24)29(33)35-30)28-20(4)31(5)26-16-12-10-14-23(26)28/h9-19H,6-8H2,1-5H3
InChIKeyZBMDFKAEMYQIHN-UHFFFAOYSA-N
MW468.60 g/mol
LogP6.19
Rot. Bonds7

About 3-[4-(diethylamino)-2-ethoxyphenyl]-3-(1,2-dimethylindol-3-yl)-2-benzofuran-1-one

3-[4-(diethylamino)-2-ethoxyphenyl]-3-(1,2-dimethylindol-3-yl)-2-benzofuran-1-one (PubChem CID 10227000) has the molecular formula C30H32N2O3 and a molecular weight of 468.60 g/mol. Its IUPAC name is 3-[4-(diethylamino)-2-ethoxyphenyl]-3-(1,2-dimethylindol-3-yl)-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[4-(diethylamino)-2-ethoxyphenyl]-3-(1,2-dimethylindol-3-yl)-2-benzofuran-1-one
PubChem CID10227000
Molecular FormulaC30H32N2O3
Molecular Weight468.60 g/mol
Exact Mass468.24
IUPAC Name3-[4-(diethylamino)-2-ethoxyphenyl]-3-(1,2-dimethylindol-3-yl)-2-benzofuran-1-one
SMILESCCOc1cc(N(CC)CC)ccc1C1(c2c(C)n(C)c3ccccc23)OC(=O)c2ccccc21
InChIInChI=1S/C30H32N2O3/c1-6-32(7-2)21-17-18-25(27(19-21)34-8-3)30(24-15-11-9-13-22(24)29(33)35-30)28-20(4)31(5)26-16-12-10-14-23(26)28/h9-19H,6-8H2,1-5H3
InChIKeyZBMDFKAEMYQIHN-UHFFFAOYSA-N
XLogP6.19
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(diethylamino)-2-ethoxyphenyl]-3-(1,2-dimethylindol-3-yl)-2-benzofuran-1-one?
The IUPAC name of 3-[4-(diethylamino)-2-ethoxyphenyl]-3-(1,2-dimethylindol-3-yl)-2-benzofuran-1-one (CID 10227000) is 3-[4-(diethylamino)-2-ethoxyphenyl]-3-(1,2-dimethylindol-3-yl)-2-benzofuran-1-one.
What is the SMILES notation for 3-[4-(diethylamino)-2-ethoxyphenyl]-3-(1,2-dimethylindol-3-yl)-2-benzofuran-1-one?
The canonical SMILES for 3-[4-(diethylamino)-2-ethoxyphenyl]-3-(1,2-dimethylindol-3-yl)-2-benzofuran-1-one is CCOc1cc(N(CC)CC)ccc1C1(c2c(C)n(C)c3ccccc23)OC(=O)c2ccccc21.
What is the InChIKey of 3-[4-(diethylamino)-2-ethoxyphenyl]-3-(1,2-dimethylindol-3-yl)-2-benzofuran-1-one?
The InChIKey is ZBMDFKAEMYQIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O3/c1-6-32(7-2)21-17-18-25(27(19-21)34-8-3)30(24-15-11-9-13-22(24)29(33)35-30)28-20(4)31(5)26-16-12-10-14-23(26)28/h9-19H,6-8H2,1-5H3.
What are the key properties of 3-[4-(diethylamino)-2-ethoxyphenyl]-3-(1,2-dimethylindol-3-yl)-2-benzofuran-1-one?
3-[4-(diethylamino)-2-ethoxyphenyl]-3-(1,2-dimethylindol-3-yl)-2-benzofuran-1-one has a molecular weight of 468.60 g/mol, XLogP of 6.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diethylamino)-2-ethoxyphenyl]-3-(1,2-dimethylindol-3-yl)-2-benzofuran-1-one is sourced from PubChem (CID 10227000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).