ethyl 6-bromo-5-[(7-bromo-6-methyl-2-oxochromen-4-yl)methoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate

C30H25Br2NO5 — CID 125113675

About ethyl 6-bromo-5-[(7-bromo-6-methyl-2-oxochromen-4-yl)methoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate

ethyl 6-bromo-5-[(7-bromo-6-methyl-2-oxochromen-4-yl)methoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate (PubChem CID 125113675) has the molecular formula C30H25Br2NO5 and a molecular weight of 639.34 g/mol. Its IUPAC name is ethyl 6-bromo-5-[(7-bromo-6-methyl-2-oxochromen-4-yl)methoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-bromo-5-[(7-bromo-6-methyl-2-oxochromen-4-yl)methoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
• PubChem CID: 125113675
• Molecular Formula: C30H25Br2NO5
• Molecular Weight: 639.34 g/mol
• Exact Mass: 637.01
• IUPAC Name: ethyl 6-bromo-5-[(7-bromo-6-methyl-2-oxochromen-4-yl)methoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
• SMILES: CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2cc(Br)c(OCc3cc(=O)oc4cc(Br)c(C)cc34)cc12
• InChI: InChI=1S/C30H25Br2NO5/c1-5-36-30(35)29-18(4)33(20-8-6-16(2)7-9-20)25-13-24(32)27(12-22(25)29)37-15-19-11-28(34)38-26-14-23(31)17(3)10-21(19)26/h6-14H,5,15H2,1-4H3
• InChIKey: ZVWAQFSVJHMJFN-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 70.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.34
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-5-[(7-bromo-6-methyl-2-oxochromen-4-yl)methoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate?

The IUPAC name of ethyl 6-bromo-5-[(7-bromo-6-methyl-2-oxochromen-4-yl)methoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate (CID 125113675) is ethyl 6-bromo-5-[(7-bromo-6-methyl-2-oxochromen-4-yl)methoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate.

What is the SMILES notation for ethyl 6-bromo-5-[(7-bromo-6-methyl-2-oxochromen-4-yl)methoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate?

The canonical SMILES for ethyl 6-bromo-5-[(7-bromo-6-methyl-2-oxochromen-4-yl)methoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate is CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2cc(Br)c(OCc3cc(=O)oc4cc(Br)c(C)cc34)cc12.

What is the InChIKey of ethyl 6-bromo-5-[(7-bromo-6-methyl-2-oxochromen-4-yl)methoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate?

The InChIKey is ZVWAQFSVJHMJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25Br2NO5/c1-5-36-30(35)29-18(4)33(20-8-6-16(2)7-9-20)25-13-24(32)27(12-22(25)29)37-15-19-11-28(34)38-26-14-23(31)17(3)10-21(19)26/h6-14H,5,15H2,1-4H3.

What are the key properties of ethyl 6-bromo-5-[(7-bromo-6-methyl-2-oxochromen-4-yl)methoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate?

ethyl 6-bromo-5-[(7-bromo-6-methyl-2-oxochromen-4-yl)methoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate has a molecular weight of 639.34 g/mol, XLogP of 7.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-bromo-5-[(7-bromo-6-methyl-2-oxochromen-4-yl)methoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate is sourced from PubChem (CID 125113675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).