(3E)-3-[5-[2-[2-(methoxymethyl)pyrrolidin-1-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one

C25H27NO3 — CID 147959029

IUPAC(3E)-3-[5-[2-[2-(methoxymethyl)pyrrolidin-1-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one
SMILESCOCC1CCCN1CCc1ccc2c(c1)CO/C2=C1/C(=O)Cc2ccccc21
InChIInChI=1S/C25H27NO3/c1-28-16-20-6-4-11-26(20)12-10-17-8-9-22-19(13-17)15-29-25(22)24-21-7-3-2-5-18(21)14-23(24)27/h2-3,5,7-9,13,20H,4,6,10-12,14-16H2,1H3/b25-24+
InChIKeyIPCQQROWIGGLBU-OCOZRVBESA-N
MW389.50 g/mol
LogP3.86
Rot. Bonds5

About (3E)-3-[5-[2-[2-(methoxymethyl)pyrrolidin-1-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one

(3E)-3-[5-[2-[2-(methoxymethyl)pyrrolidin-1-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one (PubChem CID 147959029) has the molecular formula C25H27NO3 and a molecular weight of 389.50 g/mol. Its IUPAC name is (3E)-3-[5-[2-[2-(methoxymethyl)pyrrolidin-1-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one.

Molecular Properties

Compound Name(3E)-3-[5-[2-[2-(methoxymethyl)pyrrolidin-1-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one
PubChem CID147959029
Molecular FormulaC25H27NO3
Molecular Weight389.50 g/mol
Exact Mass389.20
IUPAC Name(3E)-3-[5-[2-[2-(methoxymethyl)pyrrolidin-1-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one
SMILESCOCC1CCCN1CCc1ccc2c(c1)CO/C2=C1/C(=O)Cc2ccccc21
InChIInChI=1S/C25H27NO3/c1-28-16-20-6-4-11-26(20)12-10-17-8-9-22-19(13-17)15-29-25(22)24-21-7-3-2-5-18(21)14-23(24)27/h2-3,5,7-9,13,20H,4,6,10-12,14-16H2,1H3/b25-24+
InChIKeyIPCQQROWIGGLBU-OCOZRVBESA-N
XLogP3.86
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[5-[2-[2-(methoxymethyl)pyrrolidin-1-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one?
The IUPAC name of (3E)-3-[5-[2-[2-(methoxymethyl)pyrrolidin-1-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one (CID 147959029) is (3E)-3-[5-[2-[2-(methoxymethyl)pyrrolidin-1-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one.
What is the SMILES notation for (3E)-3-[5-[2-[2-(methoxymethyl)pyrrolidin-1-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one?
The canonical SMILES for (3E)-3-[5-[2-[2-(methoxymethyl)pyrrolidin-1-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one is COCC1CCCN1CCc1ccc2c(c1)CO/C2=C1/C(=O)Cc2ccccc21.
What is the InChIKey of (3E)-3-[5-[2-[2-(methoxymethyl)pyrrolidin-1-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one?
The InChIKey is IPCQQROWIGGLBU-OCOZRVBESA-N. The full InChI is InChI=1S/C25H27NO3/c1-28-16-20-6-4-11-26(20)12-10-17-8-9-22-19(13-17)15-29-25(22)24-21-7-3-2-5-18(21)14-23(24)27/h2-3,5,7-9,13,20H,4,6,10-12,14-16H2,1H3/b25-24+.
What are the key properties of (3E)-3-[5-[2-[2-(methoxymethyl)pyrrolidin-1-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one?
(3E)-3-[5-[2-[2-(methoxymethyl)pyrrolidin-1-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one has a molecular weight of 389.50 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[5-[2-[2-(methoxymethyl)pyrrolidin-1-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one is sourced from PubChem (CID 147959029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).