methyl 2-[5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]-1-prop-2-enylindol-3-yl]acetate

C30H30ClNO5 — CID 142737126

About methyl 2-[5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]-1-prop-2-enylindol-3-yl]acetate

methyl 2-[5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]-1-prop-2-enylindol-3-yl]acetate (PubChem CID 142737126) has the molecular formula C30H30ClNO5 and a molecular weight of 520.03 g/mol. Its IUPAC name is methyl 2-[5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]-1-prop-2-enylindol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]-1-prop-2-enylindol-3-yl]acetate
• PubChem CID: 142737126
• Molecular Formula: C30H30ClNO5
• Molecular Weight: 520.03 g/mol
• Exact Mass: 519.18
• IUPAC Name: methyl 2-[5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]-1-prop-2-enylindol-3-yl]acetate
• SMILES: C=CCn1cc(CC(=O)OC)c2cc(OCCCOc3cccc(OCc4ccc(Cl)cc4)c3)ccc21
• InChI: InChI=1S/C30H30ClNO5/c1-3-14-32-20-23(17-30(33)34-2)28-19-27(12-13-29(28)32)36-16-5-15-35-25-6-4-7-26(18-25)37-21-22-8-10-24(31)11-9-22/h3-4,6-13,18-20H,1,5,14-17,21H2,2H3
• InChIKey: NVYKEEXIQRNKFS-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 58.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.03
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]-1-prop-2-enylindol-3-yl]acetate?

The IUPAC name of methyl 2-[5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]-1-prop-2-enylindol-3-yl]acetate (CID 142737126) is methyl 2-[5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]-1-prop-2-enylindol-3-yl]acetate.

What is the SMILES notation for methyl 2-[5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]-1-prop-2-enylindol-3-yl]acetate?

The canonical SMILES for methyl 2-[5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]-1-prop-2-enylindol-3-yl]acetate is C=CCn1cc(CC(=O)OC)c2cc(OCCCOc3cccc(OCc4ccc(Cl)cc4)c3)ccc21.

What is the InChIKey of methyl 2-[5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]-1-prop-2-enylindol-3-yl]acetate?

The InChIKey is NVYKEEXIQRNKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClNO5/c1-3-14-32-20-23(17-30(33)34-2)28-19-27(12-13-29(28)32)36-16-5-15-35-25-6-4-7-26(18-25)37-21-22-8-10-24(31)11-9-22/h3-4,6-13,18-20H,1,5,14-17,21H2,2H3.

What are the key properties of methyl 2-[5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]-1-prop-2-enylindol-3-yl]acetate?

methyl 2-[5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]-1-prop-2-enylindol-3-yl]acetate has a molecular weight of 520.03 g/mol, XLogP of 6.62, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]-1-prop-2-enylindol-3-yl]acetate is sourced from PubChem (CID 142737126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).