(1S)-7-chloro-1'-[(4-fluorophenyl)methyl]-2-(3-methoxypropyl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione

C29H22ClFN2O5 — CID 94854890

About (1S)-7-chloro-1'-[(4-fluorophenyl)methyl]-2-(3-methoxypropyl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione

(1S)-7-chloro-1'-[(4-fluorophenyl)methyl]-2-(3-methoxypropyl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (PubChem CID 94854890) has the molecular formula C29H22ClFN2O5 and a molecular weight of 532.96 g/mol. Its IUPAC name is (1S)-7-chloro-1'-[(4-fluorophenyl)methyl]-2-(3-methoxypropyl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.

Molecular Properties

• Compound Name: (1S)-7-chloro-1'-[(4-fluorophenyl)methyl]-2-(3-methoxypropyl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
• PubChem CID: 94854890
• Molecular Formula: C29H22ClFN2O5
• Molecular Weight: 532.96 g/mol
• Exact Mass: 532.12
• IUPAC Name: (1S)-7-chloro-1'-[(4-fluorophenyl)methyl]-2-(3-methoxypropyl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
• SMILES: COCCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@@]12C(=O)N(Cc1ccc(F)cc1)c1ccccc12
• InChI: InChI=1S/C29H22ClFN2O5/c1-37-14-4-13-33-27(35)26-24(25(34)20-15-18(30)9-12-23(20)38-26)29(33)21-5-2-3-6-22(21)32(28(29)36)16-17-7-10-19(31)11-8-17/h2-3,5-12,15H,4,13-14,16H2,1H3/t29-/m0/s1
• InChIKey: ZWAFCDFJGMEUQU-LJAQVGFWSA-N
• XLogP: 4.87
• TPSA: 80.06 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.96
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-7-chloro-1'-[(4-fluorophenyl)methyl]-2-(3-methoxypropyl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?

The IUPAC name of (1S)-7-chloro-1'-[(4-fluorophenyl)methyl]-2-(3-methoxypropyl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (CID 94854890) is (1S)-7-chloro-1'-[(4-fluorophenyl)methyl]-2-(3-methoxypropyl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.

What is the SMILES notation for (1S)-7-chloro-1'-[(4-fluorophenyl)methyl]-2-(3-methoxypropyl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?

The canonical SMILES for (1S)-7-chloro-1'-[(4-fluorophenyl)methyl]-2-(3-methoxypropyl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is COCCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@@]12C(=O)N(Cc1ccc(F)cc1)c1ccccc12.

What is the InChIKey of (1S)-7-chloro-1'-[(4-fluorophenyl)methyl]-2-(3-methoxypropyl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?

The InChIKey is ZWAFCDFJGMEUQU-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H22ClFN2O5/c1-37-14-4-13-33-27(35)26-24(25(34)20-15-18(30)9-12-23(20)38-26)29(33)21-5-2-3-6-22(21)32(28(29)36)16-17-7-10-19(31)11-8-17/h2-3,5-12,15H,4,13-14,16H2,1H3/t29-/m0/s1.

What are the key properties of (1S)-7-chloro-1'-[(4-fluorophenyl)methyl]-2-(3-methoxypropyl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?

(1S)-7-chloro-1'-[(4-fluorophenyl)methyl]-2-(3-methoxypropyl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione has a molecular weight of 532.96 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-7-chloro-1'-[(4-fluorophenyl)methyl]-2-(3-methoxypropyl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is sourced from PubChem (CID 94854890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).