2-[2-(3,4-dimethoxyphenyl)ethyl]-1'-[(4-fluorophenyl)methyl]-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione

C36H29FN2O6 — CID 18868910

About 2-[2-(3,4-dimethoxyphenyl)ethyl]-1'-[(4-fluorophenyl)methyl]-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione

2-[2-(3,4-dimethoxyphenyl)ethyl]-1'-[(4-fluorophenyl)methyl]-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (PubChem CID 18868910) has the molecular formula C36H29FN2O6 and a molecular weight of 604.63 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethyl]-1'-[(4-fluorophenyl)methyl]-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.

Molecular Properties

• Compound Name: 2-[2-(3,4-dimethoxyphenyl)ethyl]-1'-[(4-fluorophenyl)methyl]-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
• PubChem CID: 18868910
• Molecular Formula: C36H29FN2O6
• Molecular Weight: 604.63 g/mol
• Exact Mass: 604.20
• IUPAC Name: 2-[2-(3,4-dimethoxyphenyl)ethyl]-1'-[(4-fluorophenyl)methyl]-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
• SMILES: COc1ccc(CCN2C(=O)c3oc4ccc(C)cc4c(=O)c3C23C(=O)N(Cc2ccc(F)cc2)c2ccccc23)cc1OC
• InChI: InChI=1S/C36H29FN2O6/c1-21-8-14-28-25(18-21)32(40)31-33(45-28)34(41)39(17-16-22-11-15-29(43-2)30(19-22)44-3)36(31)26-6-4-5-7-27(26)38(35(36)42)20-23-9-12-24(37)13-10-23/h4-15,18-19H,16-17,20H2,1-3H3
• InChIKey: ANSVLAFGSVJHCR-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 89.29 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.63
LogP ≤ 5	5.75
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'-[(4-fluorophenyl)methyl]-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?

The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyl]-1'-[(4-fluorophenyl)methyl]-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (CID 18868910) is 2-[2-(3,4-dimethoxyphenyl)ethyl]-1'-[(4-fluorophenyl)methyl]-7-methylspiro[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'-[(4-fluorophenyl)methyl]-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?

The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethyl]-1'-[(4-fluorophenyl)methyl]-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is COc1ccc(CCN2C(=O)c3oc4ccc(C)cc4c(=O)c3C23C(=O)N(Cc2ccc(F)cc2)c2ccccc23)cc1OC.

What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethyl]-1'-[(4-fluorophenyl)methyl]-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?

The InChIKey is ANSVLAFGSVJHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29FN2O6/c1-21-8-14-28-25(18-21)32(40)31-33(45-28)34(41)39(17-16-22-11-15-29(43-2)30(19-22)44-3)36(31)26-6-4-5-7-27(26)38(35(36)42)20-23-9-12-24(37)13-10-23/h4-15,18-19H,16-17,20H2,1-3H3.

What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethyl]-1'-[(4-fluorophenyl)methyl]-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?

2-[2-(3,4-dimethoxyphenyl)ethyl]-1'-[(4-fluorophenyl)methyl]-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione has a molecular weight of 604.63 g/mol, XLogP of 5.75, 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'-[(4-fluorophenyl)methyl]-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is sourced from PubChem (CID 18868910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).