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

C29H22F2N2O4 — CID 18868423

IUPAC2-butyl-7-fluoro-1'-[(4-fluorophenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
SMILESCCCCN1C(=O)c2oc3ccc(F)cc3c(=O)c2C12C(=O)N(Cc1ccc(F)cc1)c1ccccc12
InChIInChI=1S/C29H22F2N2O4/c1-2-3-14-33-27(35)26-24(25(34)20-15-19(31)12-13-23(20)37-26)29(33)21-6-4-5-7-22(21)32(28(29)36)16-17-8-10-18(30)11-9-17/h4-13,15H,2-3,14,16H2,1H3
InChIKeyQEPXGGQTHCLSIV-UHFFFAOYSA-N
MW500.50 g/mol
LogP5.12
Rot. Bonds5

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

2-butyl-7-fluoro-1'-[(4-fluorophenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (PubChem CID 18868423) has the molecular formula C29H22F2N2O4 and a molecular weight of 500.50 g/mol. Its IUPAC name is 2-butyl-7-fluoro-1'-[(4-fluorophenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.

Molecular Properties

Compound Name2-butyl-7-fluoro-1'-[(4-fluorophenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
PubChem CID18868423
Molecular FormulaC29H22F2N2O4
Molecular Weight500.50 g/mol
Exact Mass500.15
IUPAC Name2-butyl-7-fluoro-1'-[(4-fluorophenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
SMILESCCCCN1C(=O)c2oc3ccc(F)cc3c(=O)c2C12C(=O)N(Cc1ccc(F)cc1)c1ccccc12
InChIInChI=1S/C29H22F2N2O4/c1-2-3-14-33-27(35)26-24(25(34)20-15-19(31)12-13-23(20)37-26)29(33)21-6-4-5-7-22(21)32(28(29)36)16-17-8-10-18(30)11-9-17/h4-13,15H,2-3,14,16H2,1H3
InChIKeyQEPXGGQTHCLSIV-UHFFFAOYSA-N
XLogP5.12
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.50
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-7-fluoro-1'-[(4-fluorophenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?
The IUPAC name of 2-butyl-7-fluoro-1'-[(4-fluorophenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (CID 18868423) is 2-butyl-7-fluoro-1'-[(4-fluorophenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.
What is the SMILES notation for 2-butyl-7-fluoro-1'-[(4-fluorophenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?
The canonical SMILES for 2-butyl-7-fluoro-1'-[(4-fluorophenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is CCCCN1C(=O)c2oc3ccc(F)cc3c(=O)c2C12C(=O)N(Cc1ccc(F)cc1)c1ccccc12.
What is the InChIKey of 2-butyl-7-fluoro-1'-[(4-fluorophenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?
The InChIKey is QEPXGGQTHCLSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F2N2O4/c1-2-3-14-33-27(35)26-24(25(34)20-15-19(31)12-13-23(20)37-26)29(33)21-6-4-5-7-22(21)32(28(29)36)16-17-8-10-18(30)11-9-17/h4-13,15H,2-3,14,16H2,1H3.
What are the key properties of 2-butyl-7-fluoro-1'-[(4-fluorophenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?
2-butyl-7-fluoro-1'-[(4-fluorophenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione has a molecular weight of 500.50 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-7-fluoro-1'-[(4-fluorophenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is sourced from PubChem (CID 18868423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).