3-[4-(diethylamino)phenyl]-3-[(E)-2-[4-(dimethylamino)phenyl]-2-(1-ethyl-2-methylindol-3-yl)ethenyl]-2-benzofuran-1-one

C39H41N3O2 — CID 70105710

IUPAC3-[4-(diethylamino)phenyl]-3-[(E)-2-[4-(dimethylamino)phenyl]-2-(1-ethyl-2-methylindol-3-yl)ethenyl]-2-benzofuran-1-one
SMILESCCN(CC)c1ccc(C2(/C=C(\c3ccc(N(C)C)cc3)c3c(C)n(CC)c4ccccc34)OC(=O)c3ccccc32)cc1
InChIInChI=1S/C39H41N3O2/c1-7-41(8-2)31-24-20-29(21-25-31)39(35-16-12-10-14-32(35)38(43)44-39)26-34(28-18-22-30(23-19-28)40(5)6)37-27(4)42(9-3)36-17-13-11-15-33(36)37/h10-26H,7-9H2,1-6H3/b34-26+
InChIKeyUTFLCQQTHOSIMP-JJNGWGCYSA-N
MW583.78 g/mol
LogP8.43
Rot. Bonds9

About 3-[4-(diethylamino)phenyl]-3-[(E)-2-[4-(dimethylamino)phenyl]-2-(1-ethyl-2-methylindol-3-yl)ethenyl]-2-benzofuran-1-one

3-[4-(diethylamino)phenyl]-3-[(E)-2-[4-(dimethylamino)phenyl]-2-(1-ethyl-2-methylindol-3-yl)ethenyl]-2-benzofuran-1-one (PubChem CID 70105710) has the molecular formula C39H41N3O2 and a molecular weight of 583.78 g/mol. Its IUPAC name is 3-[4-(diethylamino)phenyl]-3-[(E)-2-[4-(dimethylamino)phenyl]-2-(1-ethyl-2-methylindol-3-yl)ethenyl]-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[4-(diethylamino)phenyl]-3-[(E)-2-[4-(dimethylamino)phenyl]-2-(1-ethyl-2-methylindol-3-yl)ethenyl]-2-benzofuran-1-one
PubChem CID70105710
Molecular FormulaC39H41N3O2
Molecular Weight583.78 g/mol
Exact Mass583.32
IUPAC Name3-[4-(diethylamino)phenyl]-3-[(E)-2-[4-(dimethylamino)phenyl]-2-(1-ethyl-2-methylindol-3-yl)ethenyl]-2-benzofuran-1-one
SMILESCCN(CC)c1ccc(C2(/C=C(\c3ccc(N(C)C)cc3)c3c(C)n(CC)c4ccccc34)OC(=O)c3ccccc32)cc1
InChIInChI=1S/C39H41N3O2/c1-7-41(8-2)31-24-20-29(21-25-31)39(35-16-12-10-14-32(35)38(43)44-39)26-34(28-18-22-30(23-19-28)40(5)6)37-27(4)42(9-3)36-17-13-11-15-33(36)37/h10-26H,7-9H2,1-6H3/b34-26+
InChIKeyUTFLCQQTHOSIMP-JJNGWGCYSA-N
XLogP8.43
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.78
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(diethylamino)phenyl]-3-[(E)-2-[4-(dimethylamino)phenyl]-2-(1-ethyl-2-methylindol-3-yl)ethenyl]-2-benzofuran-1-one?
The IUPAC name of 3-[4-(diethylamino)phenyl]-3-[(E)-2-[4-(dimethylamino)phenyl]-2-(1-ethyl-2-methylindol-3-yl)ethenyl]-2-benzofuran-1-one (CID 70105710) is 3-[4-(diethylamino)phenyl]-3-[(E)-2-[4-(dimethylamino)phenyl]-2-(1-ethyl-2-methylindol-3-yl)ethenyl]-2-benzofuran-1-one.
What is the SMILES notation for 3-[4-(diethylamino)phenyl]-3-[(E)-2-[4-(dimethylamino)phenyl]-2-(1-ethyl-2-methylindol-3-yl)ethenyl]-2-benzofuran-1-one?
The canonical SMILES for 3-[4-(diethylamino)phenyl]-3-[(E)-2-[4-(dimethylamino)phenyl]-2-(1-ethyl-2-methylindol-3-yl)ethenyl]-2-benzofuran-1-one is CCN(CC)c1ccc(C2(/C=C(\c3ccc(N(C)C)cc3)c3c(C)n(CC)c4ccccc34)OC(=O)c3ccccc32)cc1.
What is the InChIKey of 3-[4-(diethylamino)phenyl]-3-[(E)-2-[4-(dimethylamino)phenyl]-2-(1-ethyl-2-methylindol-3-yl)ethenyl]-2-benzofuran-1-one?
The InChIKey is UTFLCQQTHOSIMP-JJNGWGCYSA-N. The full InChI is InChI=1S/C39H41N3O2/c1-7-41(8-2)31-24-20-29(21-25-31)39(35-16-12-10-14-32(35)38(43)44-39)26-34(28-18-22-30(23-19-28)40(5)6)37-27(4)42(9-3)36-17-13-11-15-33(36)37/h10-26H,7-9H2,1-6H3/b34-26+.
What are the key properties of 3-[4-(diethylamino)phenyl]-3-[(E)-2-[4-(dimethylamino)phenyl]-2-(1-ethyl-2-methylindol-3-yl)ethenyl]-2-benzofuran-1-one?
3-[4-(diethylamino)phenyl]-3-[(E)-2-[4-(dimethylamino)phenyl]-2-(1-ethyl-2-methylindol-3-yl)ethenyl]-2-benzofuran-1-one has a molecular weight of 583.78 g/mol, XLogP of 8.43, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diethylamino)phenyl]-3-[(E)-2-[4-(dimethylamino)phenyl]-2-(1-ethyl-2-methylindol-3-yl)ethenyl]-2-benzofuran-1-one is sourced from PubChem (CID 70105710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).