methyl 2-methylprop-2-enoate;1-O-methyl 5-O-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) 2-bromo-2,4,4-trimethylpentanedioate;(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) 2-bromo-2-methylpropanoate

C62H66Br2N4O10 — CID 158025558

About methyl 2-methylprop-2-enoate;1-O-methyl 5-O-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) 2-bromo-2,4,4-trimethylpentanedioate;(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) 2-bromo-2-methylpropanoate

methyl 2-methylprop-2-enoate;1-O-methyl 5-O-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) 2-bromo-2,4,4-trimethylpentanedioate;(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) 2-bromo-2-methylpropanoate (PubChem CID 158025558) has the molecular formula C62H66Br2N4O10 and a molecular weight of 1187.04 g/mol. Its IUPAC name is methyl 2-methylprop-2-enoate;1-O-methyl 5-O-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) 2-bromo-2,4,4-trimethylpentanedioate;(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) 2-bromo-2-methylpropanoate.

Molecular Properties

• Compound Name: methyl 2-methylprop-2-enoate;1-O-methyl 5-O-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) 2-bromo-2,4,4-trimethylpentanedioate;(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) 2-bromo-2-methylpropanoate
• PubChem CID: 158025558
• Molecular Formula: C62H66Br2N4O10
• Molecular Weight: 1187.04 g/mol
• Exact Mass: 1184.31
• IUPAC Name: methyl 2-methylprop-2-enoate;1-O-methyl 5-O-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) 2-bromo-2,4,4-trimethylpentanedioate;(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) 2-bromo-2-methylpropanoate
• SMILES: C=C(C)C(=O)OC.CN1c2ccccc2C(C)(C)C12C=Nc1c(ccc3ccc(OC(=O)C(C)(C)Br)cc13)O2.COC(=O)C(C)(Br)CC(C)(C)C(=O)Oc1ccc2ccc3c(c2c1)N=CC1(O3)N(C)c2ccccc2C1(C)C
• InChI: InChI=1S/C31H33BrN2O5.C26H25BrN2O3.C5H8O2/c1-28(2,17-30(5,32)27(36)37-7)26(35)38-20-14-12-19-13-15-24-25(21(19)16-20)33-18-31(39-24)29(3,4)22-10-8-9-11-23(22)34(31)6;1-24(2)19-8-6-7-9-20(19)29(5)26(24)15-28-22-18-14-17(31-23(30)25(3,4)27)12-10-16(18)11-13-21(22)32-26;1-4(2)5(6)7-3/h8-16,18H,17H2,1-7H3;6-15H,1-5H3;1H2,2-3H3
• InChIKey: FGOKBLYROUXOJK-UHFFFAOYSA-N
• XLogP: 13.58
• TPSA: 154.86 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1187.04
LogP ≤ 5	13.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-methylprop-2-enoate;1-O-methyl 5-O-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) 2-bromo-2,4,4-trimethylpentanedioate;(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) 2-bromo-2-methylpropanoate?

The IUPAC name of methyl 2-methylprop-2-enoate;1-O-methyl 5-O-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) 2-bromo-2,4,4-trimethylpentanedioate;(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) 2-bromo-2-methylpropanoate (CID 158025558) is methyl 2-methylprop-2-enoate;1-O-methyl 5-O-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) 2-bromo-2,4,4-trimethylpentanedioate;(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) 2-bromo-2-methylpropanoate.

What is the SMILES notation for methyl 2-methylprop-2-enoate;1-O-methyl 5-O-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) 2-bromo-2,4,4-trimethylpentanedioate;(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) 2-bromo-2-methylpropanoate?

The canonical SMILES for methyl 2-methylprop-2-enoate;1-O-methyl 5-O-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) 2-bromo-2,4,4-trimethylpentanedioate;(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) 2-bromo-2-methylpropanoate is C=C(C)C(=O)OC.CN1c2ccccc2C(C)(C)C12C=Nc1c(ccc3ccc(OC(=O)C(C)(C)Br)cc13)O2.COC(=O)C(C)(Br)CC(C)(C)C(=O)Oc1ccc2ccc3c(c2c1)N=CC1(O3)N(C)c2ccccc2C1(C)C.

What is the InChIKey of methyl 2-methylprop-2-enoate;1-O-methyl 5-O-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) 2-bromo-2,4,4-trimethylpentanedioate;(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) 2-bromo-2-methylpropanoate?

The InChIKey is FGOKBLYROUXOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33BrN2O5.C26H25BrN2O3.C5H8O2/c1-28(2,17-30(5,32)27(36)37-7)26(35)38-20-14-12-19-13-15-24-25(21(19)16-20)33-18-31(39-24)29(3,4)22-10-8-9-11-23(22)34(31)6;1-24(2)19-8-6-7-9-20(19)29(5)26(24)15-28-22-18-14-17(31-23(30)25(3,4)27)12-10-16(18)11-13-21(22)32-26;1-4(2)5(6)7-3/h8-16,18H,17H2,1-7H3;6-15H,1-5H3;1H2,2-3H3.

What are the key properties of methyl 2-methylprop-2-enoate;1-O-methyl 5-O-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) 2-bromo-2,4,4-trimethylpentanedioate;(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) 2-bromo-2-methylpropanoate?

methyl 2-methylprop-2-enoate;1-O-methyl 5-O-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) 2-bromo-2,4,4-trimethylpentanedioate;(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) 2-bromo-2-methylpropanoate has a molecular weight of 1187.04 g/mol, XLogP of 13.58, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-methylprop-2-enoate;1-O-methyl 5-O-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) 2-bromo-2,4,4-trimethylpentanedioate;(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) 2-bromo-2-methylpropanoate is sourced from PubChem (CID 158025558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).