(E)-3-[1-[(3-fluorophenyl)methyl]indol-6-yl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one

C30H26FNO3 — CID 90670532

About (E)-3-[1-[(3-fluorophenyl)methyl]indol-6-yl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one

(E)-3-[1-[(3-fluorophenyl)methyl]indol-6-yl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one (PubChem CID 90670532) has the molecular formula C30H26FNO3 and a molecular weight of 467.54 g/mol. Its IUPAC name is (E)-3-[1-[(3-fluorophenyl)methyl]indol-6-yl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[1-[(3-fluorophenyl)methyl]indol-6-yl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one
• PubChem CID: 90670532
• Molecular Formula: C30H26FNO3
• Molecular Weight: 467.54 g/mol
• Exact Mass: 467.19
• IUPAC Name: (E)-3-[1-[(3-fluorophenyl)methyl]indol-6-yl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one
• SMILES: COc1ccc(C(=O)/C=C/c2ccc3ccn(Cc4cccc(F)c4)c3c2)c2c1C=CC(C)(C)O2
• InChI: InChI=1S/C30H26FNO3/c1-30(2)15-13-25-28(34-3)12-10-24(29(25)35-30)27(33)11-8-20-7-9-22-14-16-32(26(22)18-20)19-21-5-4-6-23(31)17-21/h4-18H,19H2,1-3H3/b11-8+
• InChIKey: DQPIHRHMKGGAAE-DHZHZOJOSA-N
• XLogP: 6.92
• TPSA: 40.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.54
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(3-fluorophenyl)methyl]indol-6-yl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one?

The IUPAC name of (E)-3-[1-[(3-fluorophenyl)methyl]indol-6-yl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one (CID 90670532) is (E)-3-[1-[(3-fluorophenyl)methyl]indol-6-yl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one.

What is the SMILES notation for (E)-3-[1-[(3-fluorophenyl)methyl]indol-6-yl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one?

The canonical SMILES for (E)-3-[1-[(3-fluorophenyl)methyl]indol-6-yl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2ccc3ccn(Cc4cccc(F)c4)c3c2)c2c1C=CC(C)(C)O2.

What is the InChIKey of (E)-3-[1-[(3-fluorophenyl)methyl]indol-6-yl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one?

The InChIKey is DQPIHRHMKGGAAE-DHZHZOJOSA-N. The full InChI is InChI=1S/C30H26FNO3/c1-30(2)15-13-25-28(34-3)12-10-24(29(25)35-30)27(33)11-8-20-7-9-22-14-16-32(26(22)18-20)19-21-5-4-6-23(31)17-21/h4-18H,19H2,1-3H3/b11-8+.

What are the key properties of (E)-3-[1-[(3-fluorophenyl)methyl]indol-6-yl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one?

(E)-3-[1-[(3-fluorophenyl)methyl]indol-6-yl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one has a molecular weight of 467.54 g/mol, XLogP of 6.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[1-[(3-fluorophenyl)methyl]indol-6-yl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one is sourced from PubChem (CID 90670532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).