2-[[3-[2-(6-benzoyl-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)ethoxycarbonylamino]-4-methylphenyl]carbamoyloxy]propyl 2-[3-[2-[2-(6-benzoyl-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)ethoxy]-2-oxoethyl]-4-methylphenyl]acetate

C77H72N4O12 — CID 167573318

About 2-[[3-[2-(6-benzoyl-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)ethoxycarbonylamino]-4-methylphenyl]carbamoyloxy]propyl 2-[3-[2-[2-(6-benzoyl-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)ethoxy]-2-oxoethyl]-4-methylphenyl]acetate

2-[[3-[2-(6-benzoyl-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)ethoxycarbonylamino]-4-methylphenyl]carbamoyloxy]propyl 2-[3-[2-[2-(6-benzoyl-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)ethoxy]-2-oxoethyl]-4-methylphenyl]acetate (PubChem CID 167573318) has the molecular formula C77H72N4O12 and a molecular weight of 1245.44 g/mol. Its IUPAC name is 2-[[3-[2-(6-benzoyl-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)ethoxycarbonylamino]-4-methylphenyl]carbamoyloxy]propyl 2-[3-[2-[2-(6-benzoyl-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)ethoxy]-2-oxoethyl]-4-methylphenyl]acetate.

Molecular Properties

• Compound Name: 2-[[3-[2-(6-benzoyl-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)ethoxycarbonylamino]-4-methylphenyl]carbamoyloxy]propyl 2-[3-[2-[2-(6-benzoyl-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)ethoxy]-2-oxoethyl]-4-methylphenyl]acetate
• PubChem CID: 167573318
• Molecular Formula: C77H72N4O12
• Molecular Weight: 1245.44 g/mol
• Exact Mass: 1244.51
• IUPAC Name: 2-[[3-[2-(6-benzoyl-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)ethoxycarbonylamino]-4-methylphenyl]carbamoyloxy]propyl 2-[3-[2-[2-(6-benzoyl-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)ethoxy]-2-oxoethyl]-4-methylphenyl]acetate
• SMILES: Cc1ccc(CC(=O)OCC(C)OC(=O)Nc2ccc(C)c(NC(=O)OCCN3c4ccccc4C(C)(C)C34C=Cc3cc(C(=O)c5ccccc5)ccc3O4)c2)cc1CC(=O)OCCN1c2ccccc2C(C)(C)C12C=Cc1cc(C(=O)c3ccccc3)ccc1O2
• InChI: InChI=1S/C77H72N4O12/c1-49-26-28-52(42-59(49)46-69(83)88-40-38-80-64-24-16-14-22-61(64)74(4,5)76(80)36-34-55-44-57(29-32-66(55)92-76)70(84)53-18-10-8-11-19-53)43-68(82)90-48-51(3)91-73(87)78-60-31-27-50(2)63(47-60)79-72(86)89-41-39-81-65-25-17-15-23-62(65)75(6,7)77(81)37-35-56-45-58(30-33-67(56)93-77)71(85)54-20-12-9-13-21-54/h8-37,42,44-45,47,51H,38-41,43,46,48H2,1-7H3,(H,78,87)(H,79,86)
• InChIKey: TWVXYHICQQAUBP-UHFFFAOYSA-N
• XLogP: 14.32
• TPSA: 188.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1245.44
LogP ≤ 5	14.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(6-benzoyl-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)ethoxycarbonylamino]-4-methylphenyl]carbamoyloxy]propyl 2-[3-[2-[2-(6-benzoyl-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)ethoxy]-2-oxoethyl]-4-methylphenyl]acetate?

The IUPAC name of 2-[[3-[2-(6-benzoyl-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)ethoxycarbonylamino]-4-methylphenyl]carbamoyloxy]propyl 2-[3-[2-[2-(6-benzoyl-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)ethoxy]-2-oxoethyl]-4-methylphenyl]acetate (CID 167573318) is 2-[[3-[2-(6-benzoyl-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)ethoxycarbonylamino]-4-methylphenyl]carbamoyloxy]propyl 2-[3-[2-[2-(6-benzoyl-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)ethoxy]-2-oxoethyl]-4-methylphenyl]acetate.

What is the SMILES notation for 2-[[3-[2-(6-benzoyl-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)ethoxycarbonylamino]-4-methylphenyl]carbamoyloxy]propyl 2-[3-[2-[2-(6-benzoyl-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)ethoxy]-2-oxoethyl]-4-methylphenyl]acetate?

The canonical SMILES for 2-[[3-[2-(6-benzoyl-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)ethoxycarbonylamino]-4-methylphenyl]carbamoyloxy]propyl 2-[3-[2-[2-(6-benzoyl-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)ethoxy]-2-oxoethyl]-4-methylphenyl]acetate is Cc1ccc(CC(=O)OCC(C)OC(=O)Nc2ccc(C)c(NC(=O)OCCN3c4ccccc4C(C)(C)C34C=Cc3cc(C(=O)c5ccccc5)ccc3O4)c2)cc1CC(=O)OCCN1c2ccccc2C(C)(C)C12C=Cc1cc(C(=O)c3ccccc3)ccc1O2.

What is the InChIKey of 2-[[3-[2-(6-benzoyl-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)ethoxycarbonylamino]-4-methylphenyl]carbamoyloxy]propyl 2-[3-[2-[2-(6-benzoyl-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)ethoxy]-2-oxoethyl]-4-methylphenyl]acetate?

The InChIKey is TWVXYHICQQAUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H72N4O12/c1-49-26-28-52(42-59(49)46-69(83)88-40-38-80-64-24-16-14-22-61(64)74(4,5)76(80)36-34-55-44-57(29-32-66(55)92-76)70(84)53-18-10-8-11-19-53)43-68(82)90-48-51(3)91-73(87)78-60-31-27-50(2)63(47-60)79-72(86)89-41-39-81-65-25-17-15-23-62(65)75(6,7)77(81)37-35-56-45-58(30-33-67(56)93-77)71(85)54-20-12-9-13-21-54/h8-37,42,44-45,47,51H,38-41,43,46,48H2,1-7H3,(H,78,87)(H,79,86).

What are the key properties of 2-[[3-[2-(6-benzoyl-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)ethoxycarbonylamino]-4-methylphenyl]carbamoyloxy]propyl 2-[3-[2-[2-(6-benzoyl-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)ethoxy]-2-oxoethyl]-4-methylphenyl]acetate?

2-[[3-[2-(6-benzoyl-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)ethoxycarbonylamino]-4-methylphenyl]carbamoyloxy]propyl 2-[3-[2-[2-(6-benzoyl-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)ethoxy]-2-oxoethyl]-4-methylphenyl]acetate has a molecular weight of 1245.44 g/mol, XLogP of 14.32, 19 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[2-(6-benzoyl-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)ethoxycarbonylamino]-4-methylphenyl]carbamoyloxy]propyl 2-[3-[2-[2-(6-benzoyl-3',3'-dimethylspiro[chromene-2,2'-indole]-1'-yl)ethoxy]-2-oxoethyl]-4-methylphenyl]acetate is sourced from PubChem (CID 167573318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).