(E)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one

C30H26BrNO3 — CID 90670519

About (E)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one

(E)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one (PubChem CID 90670519) has the molecular formula C30H26BrNO3 and a molecular weight of 528.45 g/mol. Its IUPAC name is (E)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one
• PubChem CID: 90670519
• Molecular Formula: C30H26BrNO3
• Molecular Weight: 528.45 g/mol
• Exact Mass: 527.11
• IUPAC Name: (E)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one
• SMILES: COc1ccc(C(=O)/C=C/c2cn(Cc3ccc(Br)cc3)c3ccccc23)c2c1C=CC(C)(C)O2
• InChI: InChI=1S/C30H26BrNO3/c1-30(2)17-16-25-28(34-3)15-13-24(29(25)35-30)27(33)14-10-21-19-32(26-7-5-4-6-23(21)26)18-20-8-11-22(31)12-9-20/h4-17,19H,18H2,1-3H3/b14-10+
• InChIKey: SJOCHNJXOAABQM-GXDHUFHOSA-N
• XLogP: 7.54
• TPSA: 40.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.45
LogP ≤ 5	7.54
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-[(4-bromophenyl)methyl]indol-3-yl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one?

The IUPAC name of (E)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one (CID 90670519) is (E)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one.

What is the SMILES notation for (E)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one?

The canonical SMILES for (E)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2cn(Cc3ccc(Br)cc3)c3ccccc23)c2c1C=CC(C)(C)O2.

What is the InChIKey of (E)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one?

The InChIKey is SJOCHNJXOAABQM-GXDHUFHOSA-N. The full InChI is InChI=1S/C30H26BrNO3/c1-30(2)17-16-25-28(34-3)15-13-24(29(25)35-30)27(33)14-10-21-19-32(26-7-5-4-6-23(21)26)18-20-8-11-22(31)12-9-20/h4-17,19H,18H2,1-3H3/b14-10+.

What are the key properties of (E)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one?

(E)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one has a molecular weight of 528.45 g/mol, XLogP of 7.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one is sourced from PubChem (CID 90670519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).