2-[3-[1-[4-(diethylamino)-2-(2-methylprop-2-enoyloxy)phenyl]-3-oxo-2-benzofuran-1-yl]-2-methylindol-1-yl]ethyl 2-methylprop-2-enoate

C37H38N2O6 — CID 54343139

IUPAC2-[3-[1-[4-(diethylamino)-2-(2-methylprop-2-enoyloxy)phenyl]-3-oxo-2-benzofuran-1-yl]-2-methylindol-1-yl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCn1c(C)c(C2(c3ccc(N(CC)CC)cc3OC(=O)C(=C)C)OC(=O)c3ccccc32)c2ccccc21
InChIInChI=1S/C37H38N2O6/c1-8-38(9-2)26-18-19-30(32(22-26)44-35(41)24(5)6)37(29-16-12-10-14-27(29)36(42)45-37)33-25(7)39(20-21-43-34(40)23(3)4)31-17-13-11-15-28(31)33/h10-19,22H,3,5,8-9,20-21H2,1-2,4,6-7H3
InChIKeyUAKABLZBVUDBEY-UHFFFAOYSA-N
MW606.72 g/mol
LogP6.86
Rot. Bonds11

About 2-[3-[1-[4-(diethylamino)-2-(2-methylprop-2-enoyloxy)phenyl]-3-oxo-2-benzofuran-1-yl]-2-methylindol-1-yl]ethyl 2-methylprop-2-enoate

2-[3-[1-[4-(diethylamino)-2-(2-methylprop-2-enoyloxy)phenyl]-3-oxo-2-benzofuran-1-yl]-2-methylindol-1-yl]ethyl 2-methylprop-2-enoate (PubChem CID 54343139) has the molecular formula C37H38N2O6 and a molecular weight of 606.72 g/mol. Its IUPAC name is 2-[3-[1-[4-(diethylamino)-2-(2-methylprop-2-enoyloxy)phenyl]-3-oxo-2-benzofuran-1-yl]-2-methylindol-1-yl]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[3-[1-[4-(diethylamino)-2-(2-methylprop-2-enoyloxy)phenyl]-3-oxo-2-benzofuran-1-yl]-2-methylindol-1-yl]ethyl 2-methylprop-2-enoate
PubChem CID54343139
Molecular FormulaC37H38N2O6
Molecular Weight606.72 g/mol
Exact Mass606.27
IUPAC Name2-[3-[1-[4-(diethylamino)-2-(2-methylprop-2-enoyloxy)phenyl]-3-oxo-2-benzofuran-1-yl]-2-methylindol-1-yl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCn1c(C)c(C2(c3ccc(N(CC)CC)cc3OC(=O)C(=C)C)OC(=O)c3ccccc32)c2ccccc21
InChIInChI=1S/C37H38N2O6/c1-8-38(9-2)26-18-19-30(32(22-26)44-35(41)24(5)6)37(29-16-12-10-14-27(29)36(42)45-37)33-25(7)39(20-21-43-34(40)23(3)4)31-17-13-11-15-28(31)33/h10-19,22H,3,5,8-9,20-21H2,1-2,4,6-7H3
InChIKeyUAKABLZBVUDBEY-UHFFFAOYSA-N
XLogP6.86
TPSA87.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.72
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[4-(diethylamino)-2-(2-methylprop-2-enoyloxy)phenyl]-3-oxo-2-benzofuran-1-yl]-2-methylindol-1-yl]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[3-[1-[4-(diethylamino)-2-(2-methylprop-2-enoyloxy)phenyl]-3-oxo-2-benzofuran-1-yl]-2-methylindol-1-yl]ethyl 2-methylprop-2-enoate (CID 54343139) is 2-[3-[1-[4-(diethylamino)-2-(2-methylprop-2-enoyloxy)phenyl]-3-oxo-2-benzofuran-1-yl]-2-methylindol-1-yl]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[3-[1-[4-(diethylamino)-2-(2-methylprop-2-enoyloxy)phenyl]-3-oxo-2-benzofuran-1-yl]-2-methylindol-1-yl]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[3-[1-[4-(diethylamino)-2-(2-methylprop-2-enoyloxy)phenyl]-3-oxo-2-benzofuran-1-yl]-2-methylindol-1-yl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCn1c(C)c(C2(c3ccc(N(CC)CC)cc3OC(=O)C(=C)C)OC(=O)c3ccccc32)c2ccccc21.
What is the InChIKey of 2-[3-[1-[4-(diethylamino)-2-(2-methylprop-2-enoyloxy)phenyl]-3-oxo-2-benzofuran-1-yl]-2-methylindol-1-yl]ethyl 2-methylprop-2-enoate?
The InChIKey is UAKABLZBVUDBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N2O6/c1-8-38(9-2)26-18-19-30(32(22-26)44-35(41)24(5)6)37(29-16-12-10-14-27(29)36(42)45-37)33-25(7)39(20-21-43-34(40)23(3)4)31-17-13-11-15-28(31)33/h10-19,22H,3,5,8-9,20-21H2,1-2,4,6-7H3.
What are the key properties of 2-[3-[1-[4-(diethylamino)-2-(2-methylprop-2-enoyloxy)phenyl]-3-oxo-2-benzofuran-1-yl]-2-methylindol-1-yl]ethyl 2-methylprop-2-enoate?
2-[3-[1-[4-(diethylamino)-2-(2-methylprop-2-enoyloxy)phenyl]-3-oxo-2-benzofuran-1-yl]-2-methylindol-1-yl]ethyl 2-methylprop-2-enoate has a molecular weight of 606.72 g/mol, XLogP of 6.86, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[4-(diethylamino)-2-(2-methylprop-2-enoyloxy)phenyl]-3-oxo-2-benzofuran-1-yl]-2-methylindol-1-yl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 54343139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).