2-benzyl-5-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)isoindole-1,3-dione

C27H20FN3O3 — CID 33180766

IUPAC2-benzyl-5-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)isoindole-1,3-dione
SMILESO=C(c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)N1CCc2[nH]c3ccc(F)cc3c2C1
InChIInChI=1S/C27H20FN3O3/c28-18-7-9-23-20(13-18)22-15-30(11-10-24(22)29-23)25(32)17-6-8-19-21(12-17)27(34)31(26(19)33)14-16-4-2-1-3-5-16/h1-9,12-13,29H,10-11,14-15H2
InChIKeyQTOJPWGNWXAMPC-UHFFFAOYSA-N
MW453.47 g/mol
LogP4.30
Rot. Bonds3

About 2-benzyl-5-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)isoindole-1,3-dione

2-benzyl-5-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)isoindole-1,3-dione (PubChem CID 33180766) has the molecular formula C27H20FN3O3 and a molecular weight of 453.47 g/mol. Its IUPAC name is 2-benzyl-5-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-benzyl-5-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)isoindole-1,3-dione
PubChem CID33180766
Molecular FormulaC27H20FN3O3
Molecular Weight453.47 g/mol
Exact Mass453.15
IUPAC Name2-benzyl-5-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)isoindole-1,3-dione
SMILESO=C(c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)N1CCc2[nH]c3ccc(F)cc3c2C1
InChIInChI=1S/C27H20FN3O3/c28-18-7-9-23-20(13-18)22-15-30(11-10-24(22)29-23)25(32)17-6-8-19-21(12-17)27(34)31(26(19)33)14-16-4-2-1-3-5-16/h1-9,12-13,29H,10-11,14-15H2
InChIKeyQTOJPWGNWXAMPC-UHFFFAOYSA-N
XLogP4.30
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)isoindole-1,3-dione?
The IUPAC name of 2-benzyl-5-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)isoindole-1,3-dione (CID 33180766) is 2-benzyl-5-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)isoindole-1,3-dione.
What is the SMILES notation for 2-benzyl-5-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)isoindole-1,3-dione?
The canonical SMILES for 2-benzyl-5-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)isoindole-1,3-dione is O=C(c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)N1CCc2[nH]c3ccc(F)cc3c2C1.
What is the InChIKey of 2-benzyl-5-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)isoindole-1,3-dione?
The InChIKey is QTOJPWGNWXAMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN3O3/c28-18-7-9-23-20(13-18)22-15-30(11-10-24(22)29-23)25(32)17-6-8-19-21(12-17)27(34)31(26(19)33)14-16-4-2-1-3-5-16/h1-9,12-13,29H,10-11,14-15H2.
What are the key properties of 2-benzyl-5-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)isoindole-1,3-dione?
2-benzyl-5-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)isoindole-1,3-dione has a molecular weight of 453.47 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)isoindole-1,3-dione is sourced from PubChem (CID 33180766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).