2-[2-(3,4-dimethoxyphenyl)ethyl]-1'-[(3-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione

C36H30N2O6 — CID 18867616

About 2-[2-(3,4-dimethoxyphenyl)ethyl]-1'-[(3-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione

2-[2-(3,4-dimethoxyphenyl)ethyl]-1'-[(3-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (PubChem CID 18867616) has the molecular formula C36H30N2O6 and a molecular weight of 586.64 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethyl]-1'-[(3-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.

Molecular Properties

• Compound Name: 2-[2-(3,4-dimethoxyphenyl)ethyl]-1'-[(3-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
• PubChem CID: 18867616
• Molecular Formula: C36H30N2O6
• Molecular Weight: 586.64 g/mol
• Exact Mass: 586.21
• IUPAC Name: 2-[2-(3,4-dimethoxyphenyl)ethyl]-1'-[(3-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
• SMILES: COc1ccc(CCN2C(=O)c3oc4ccccc4c(=O)c3C23C(=O)N(Cc2cccc(C)c2)c2ccccc23)cc1OC
• InChI: InChI=1S/C36H30N2O6/c1-22-9-8-10-24(19-22)21-37-27-13-6-5-12-26(27)36(35(37)41)31-32(39)25-11-4-7-14-28(25)44-33(31)34(40)38(36)18-17-23-15-16-29(42-2)30(20-23)43-3/h4-16,19-20H,17-18,21H2,1-3H3
• InChIKey: RXKYCSYWBUGFPJ-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 89.29 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.64
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyl]-1'-[(3-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?

The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyl]-1'-[(3-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (CID 18867616) is 2-[2-(3,4-dimethoxyphenyl)ethyl]-1'-[(3-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.

What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethyl]-1'-[(3-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?

The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethyl]-1'-[(3-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is COc1ccc(CCN2C(=O)c3oc4ccccc4c(=O)c3C23C(=O)N(Cc2cccc(C)c2)c2ccccc23)cc1OC.

What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethyl]-1'-[(3-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?

The InChIKey is RXKYCSYWBUGFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N2O6/c1-22-9-8-10-24(19-22)21-37-27-13-6-5-12-26(27)36(35(37)41)31-32(39)25-11-4-7-14-28(25)44-33(31)34(40)38(36)18-17-23-15-16-29(42-2)30(20-23)43-3/h4-16,19-20H,17-18,21H2,1-3H3.

What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethyl]-1'-[(3-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?

2-[2-(3,4-dimethoxyphenyl)ethyl]-1'-[(3-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione has a molecular weight of 586.64 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,4-dimethoxyphenyl)ethyl]-1'-[(3-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is sourced from PubChem (CID 18867616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).