dimethyl 2-[3-[8'-(1H-benzimidazol-2-ylmethylcarbamoyl)-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate

C49H41N5O9 — CID 3456333

About dimethyl 2-[3-[8'-(1H-benzimidazol-2-ylmethylcarbamoyl)-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate

dimethyl 2-[3-[8'-(1H-benzimidazol-2-ylmethylcarbamoyl)-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate (PubChem CID 3456333) has the molecular formula C49H41N5O9 and a molecular weight of 843.89 g/mol. Its IUPAC name is dimethyl 2-[3-[8'-(1H-benzimidazol-2-ylmethylcarbamoyl)-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate.

Molecular Properties

• Compound Name: dimethyl 2-[3-[8'-(1H-benzimidazol-2-ylmethylcarbamoyl)-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate
• PubChem CID: 3456333
• Molecular Formula: C49H41N5O9
• Molecular Weight: 843.89 g/mol
• Exact Mass: 843.29
• IUPAC Name: dimethyl 2-[3-[8'-(1H-benzimidazol-2-ylmethylcarbamoyl)-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate
• SMILES: COC(=O)C(CC#Cc1ccc2c(c1)C1(C(=O)N2)C(C(=O)NCc2nc3ccccc3[nH]2)C2C(=O)OC(c3ccccc3)C(c3ccccc3)N2C1c1ccc(O)cc1)C(=O)OC
• InChI: InChI=1S/C49H41N5O9/c1-61-45(57)33(46(58)62-2)17-11-12-28-20-25-35-34(26-28)49(48(60)53-35)39(44(56)50-27-38-51-36-18-9-10-19-37(36)52-38)41-47(59)63-42(30-15-7-4-8-16-30)40(29-13-5-3-6-14-29)54(41)43(49)31-21-23-32(55)24-22-31/h3-10,13-16,18-26,33,39-43,55H,17,27H2,1-2H3,(H,50,56)(H,51,52)(H,53,60)
• InChIKey: DLGSPIHGPHYKBB-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 189.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.89
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[3-[8'-(1H-benzimidazol-2-ylmethylcarbamoyl)-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate?

The IUPAC name of dimethyl 2-[3-[8'-(1H-benzimidazol-2-ylmethylcarbamoyl)-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate (CID 3456333) is dimethyl 2-[3-[8'-(1H-benzimidazol-2-ylmethylcarbamoyl)-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate.

What is the SMILES notation for dimethyl 2-[3-[8'-(1H-benzimidazol-2-ylmethylcarbamoyl)-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate?

The canonical SMILES for dimethyl 2-[3-[8'-(1H-benzimidazol-2-ylmethylcarbamoyl)-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate is COC(=O)C(CC#Cc1ccc2c(c1)C1(C(=O)N2)C(C(=O)NCc2nc3ccccc3[nH]2)C2C(=O)OC(c3ccccc3)C(c3ccccc3)N2C1c1ccc(O)cc1)C(=O)OC.

What is the InChIKey of dimethyl 2-[3-[8'-(1H-benzimidazol-2-ylmethylcarbamoyl)-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate?

The InChIKey is DLGSPIHGPHYKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H41N5O9/c1-61-45(57)33(46(58)62-2)17-11-12-28-20-25-35-34(26-28)49(48(60)53-35)39(44(56)50-27-38-51-36-18-9-10-19-37(36)52-38)41-47(59)63-42(30-15-7-4-8-16-30)40(29-13-5-3-6-14-29)54(41)43(49)31-21-23-32(55)24-22-31/h3-10,13-16,18-26,33,39-43,55H,17,27H2,1-2H3,(H,50,56)(H,51,52)(H,53,60).

What are the key properties of dimethyl 2-[3-[8'-(1H-benzimidazol-2-ylmethylcarbamoyl)-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate?

dimethyl 2-[3-[8'-(1H-benzimidazol-2-ylmethylcarbamoyl)-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate has a molecular weight of 843.89 g/mol, XLogP of 5.56, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[3-[8'-(1H-benzimidazol-2-ylmethylcarbamoyl)-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate is sourced from PubChem (CID 3456333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).