2-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethyl]-4,7-difluoroisoindole-1,3-dione

C25H17ClF2N2O2 — CID 44758645

IUPAC2-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethyl]-4,7-difluoroisoindole-1,3-dione
SMILESO=C1c2c(F)ccc(F)c2C(=O)N1CCc1cn(Cc2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C25H17ClF2N2O2/c26-17-7-5-15(6-8-17)13-29-14-16(18-3-1-2-4-21(18)29)11-12-30-24(31)22-19(27)9-10-20(28)23(22)25(30)32/h1-10,14H,11-13H2
InChIKeyOKQDPTXVAJWVDR-UHFFFAOYSA-N
MW450.87 g/mol
LogP5.46
Rot. Bonds5

About 2-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethyl]-4,7-difluoroisoindole-1,3-dione

2-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethyl]-4,7-difluoroisoindole-1,3-dione (PubChem CID 44758645) has the molecular formula C25H17ClF2N2O2 and a molecular weight of 450.87 g/mol. Its IUPAC name is 2-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethyl]-4,7-difluoroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethyl]-4,7-difluoroisoindole-1,3-dione
PubChem CID44758645
Molecular FormulaC25H17ClF2N2O2
Molecular Weight450.87 g/mol
Exact Mass450.09
IUPAC Name2-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethyl]-4,7-difluoroisoindole-1,3-dione
SMILESO=C1c2c(F)ccc(F)c2C(=O)N1CCc1cn(Cc2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C25H17ClF2N2O2/c26-17-7-5-15(6-8-17)13-29-14-16(18-3-1-2-4-21(18)29)11-12-30-24(31)22-19(27)9-10-20(28)23(22)25(30)32/h1-10,14H,11-13H2
InChIKeyOKQDPTXVAJWVDR-UHFFFAOYSA-N
XLogP5.46
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.87
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethyl]-4,7-difluoroisoindole-1,3-dione?
The IUPAC name of 2-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethyl]-4,7-difluoroisoindole-1,3-dione (CID 44758645) is 2-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethyl]-4,7-difluoroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethyl]-4,7-difluoroisoindole-1,3-dione?
The canonical SMILES for 2-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethyl]-4,7-difluoroisoindole-1,3-dione is O=C1c2c(F)ccc(F)c2C(=O)N1CCc1cn(Cc2ccc(Cl)cc2)c2ccccc12.
What is the InChIKey of 2-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethyl]-4,7-difluoroisoindole-1,3-dione?
The InChIKey is OKQDPTXVAJWVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF2N2O2/c26-17-7-5-15(6-8-17)13-29-14-16(18-3-1-2-4-21(18)29)11-12-30-24(31)22-19(27)9-10-20(28)23(22)25(30)32/h1-10,14H,11-13H2.
What are the key properties of 2-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethyl]-4,7-difluoroisoindole-1,3-dione?
2-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethyl]-4,7-difluoroisoindole-1,3-dione has a molecular weight of 450.87 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethyl]-4,7-difluoroisoindole-1,3-dione is sourced from PubChem (CID 44758645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).