5-[(2-chlorophenyl)methyl]-8-fluoro-3-[(1S)-1-phenylethyl]pyrimido[5,4-b]indol-4-one

C25H19ClFN3O — CID 92746413

IUPAC5-[(2-chlorophenyl)methyl]-8-fluoro-3-[(1S)-1-phenylethyl]pyrimido[5,4-b]indol-4-one
SMILESC[C@@H](c1ccccc1)n1cnc2c3cc(F)ccc3n(Cc3ccccc3Cl)c2c1=O
InChIInChI=1S/C25H19ClFN3O/c1-16(17-7-3-2-4-8-17)30-15-28-23-20-13-19(27)11-12-22(20)29(24(23)25(30)31)14-18-9-5-6-10-21(18)26/h2-13,15-16H,14H2,1H3/t16-/m0/s1
InChIKeyZHLJKSHHUDZYFE-INIZCTEOSA-N
MW431.90 g/mol
LogP5.80
Rot. Bonds4

About 5-[(2-chlorophenyl)methyl]-8-fluoro-3-[(1S)-1-phenylethyl]pyrimido[5,4-b]indol-4-one

5-[(2-chlorophenyl)methyl]-8-fluoro-3-[(1S)-1-phenylethyl]pyrimido[5,4-b]indol-4-one (PubChem CID 92746413) has the molecular formula C25H19ClFN3O and a molecular weight of 431.90 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methyl]-8-fluoro-3-[(1S)-1-phenylethyl]pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name5-[(2-chlorophenyl)methyl]-8-fluoro-3-[(1S)-1-phenylethyl]pyrimido[5,4-b]indol-4-one
PubChem CID92746413
Molecular FormulaC25H19ClFN3O
Molecular Weight431.90 g/mol
Exact Mass431.12
IUPAC Name5-[(2-chlorophenyl)methyl]-8-fluoro-3-[(1S)-1-phenylethyl]pyrimido[5,4-b]indol-4-one
SMILESC[C@@H](c1ccccc1)n1cnc2c3cc(F)ccc3n(Cc3ccccc3Cl)c2c1=O
InChIInChI=1S/C25H19ClFN3O/c1-16(17-7-3-2-4-8-17)30-15-28-23-20-13-19(27)11-12-22(20)29(24(23)25(30)31)14-18-9-5-6-10-21(18)26/h2-13,15-16H,14H2,1H3/t16-/m0/s1
InChIKeyZHLJKSHHUDZYFE-INIZCTEOSA-N
XLogP5.80
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.90
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)methyl]-8-fluoro-3-[(1S)-1-phenylethyl]pyrimido[5,4-b]indol-4-one?
The IUPAC name of 5-[(2-chlorophenyl)methyl]-8-fluoro-3-[(1S)-1-phenylethyl]pyrimido[5,4-b]indol-4-one (CID 92746413) is 5-[(2-chlorophenyl)methyl]-8-fluoro-3-[(1S)-1-phenylethyl]pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 5-[(2-chlorophenyl)methyl]-8-fluoro-3-[(1S)-1-phenylethyl]pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 5-[(2-chlorophenyl)methyl]-8-fluoro-3-[(1S)-1-phenylethyl]pyrimido[5,4-b]indol-4-one is C[C@@H](c1ccccc1)n1cnc2c3cc(F)ccc3n(Cc3ccccc3Cl)c2c1=O.
What is the InChIKey of 5-[(2-chlorophenyl)methyl]-8-fluoro-3-[(1S)-1-phenylethyl]pyrimido[5,4-b]indol-4-one?
The InChIKey is ZHLJKSHHUDZYFE-INIZCTEOSA-N. The full InChI is InChI=1S/C25H19ClFN3O/c1-16(17-7-3-2-4-8-17)30-15-28-23-20-13-19(27)11-12-22(20)29(24(23)25(30)31)14-18-9-5-6-10-21(18)26/h2-13,15-16H,14H2,1H3/t16-/m0/s1.
What are the key properties of 5-[(2-chlorophenyl)methyl]-8-fluoro-3-[(1S)-1-phenylethyl]pyrimido[5,4-b]indol-4-one?
5-[(2-chlorophenyl)methyl]-8-fluoro-3-[(1S)-1-phenylethyl]pyrimido[5,4-b]indol-4-one has a molecular weight of 431.90 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)methyl]-8-fluoro-3-[(1S)-1-phenylethyl]pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 92746413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).