benzyl 4-[(6-fluoro-5-methyl-1-oxo-3,4-dihydropyrido[4,3-b]indol-2-yl)methyl]-5-methylimidazole-1-carboxylate

C25H23FN4O3 — CID 15712526

IUPACbenzyl 4-[(6-fluoro-5-methyl-1-oxo-3,4-dihydropyrido[4,3-b]indol-2-yl)methyl]-5-methylimidazole-1-carboxylate
SMILESCc1c(CN2CCc3c(c4cccc(F)c4n3C)C2=O)ncn1C(=O)OCc1ccccc1
InChIInChI=1S/C25H23FN4O3/c1-16-20(27-15-30(16)25(32)33-14-17-7-4-3-5-8-17)13-29-12-11-21-22(24(29)31)18-9-6-10-19(26)23(18)28(21)2/h3-10,15H,11-14H2,1-2H3
InChIKeyPZYJPNUOKIVYEY-UHFFFAOYSA-N
MW446.48 g/mol
LogP4.21
Rot. Bonds4

About benzyl 4-[(6-fluoro-5-methyl-1-oxo-3,4-dihydropyrido[4,3-b]indol-2-yl)methyl]-5-methylimidazole-1-carboxylate

benzyl 4-[(6-fluoro-5-methyl-1-oxo-3,4-dihydropyrido[4,3-b]indol-2-yl)methyl]-5-methylimidazole-1-carboxylate (PubChem CID 15712526) has the molecular formula C25H23FN4O3 and a molecular weight of 446.48 g/mol. Its IUPAC name is benzyl 4-[(6-fluoro-5-methyl-1-oxo-3,4-dihydropyrido[4,3-b]indol-2-yl)methyl]-5-methylimidazole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(6-fluoro-5-methyl-1-oxo-3,4-dihydropyrido[4,3-b]indol-2-yl)methyl]-5-methylimidazole-1-carboxylate
PubChem CID15712526
Molecular FormulaC25H23FN4O3
Molecular Weight446.48 g/mol
Exact Mass446.18
IUPAC Namebenzyl 4-[(6-fluoro-5-methyl-1-oxo-3,4-dihydropyrido[4,3-b]indol-2-yl)methyl]-5-methylimidazole-1-carboxylate
SMILESCc1c(CN2CCc3c(c4cccc(F)c4n3C)C2=O)ncn1C(=O)OCc1ccccc1
InChIInChI=1S/C25H23FN4O3/c1-16-20(27-15-30(16)25(32)33-14-17-7-4-3-5-8-17)13-29-12-11-21-22(24(29)31)18-9-6-10-19(26)23(18)28(21)2/h3-10,15H,11-14H2,1-2H3
InChIKeyPZYJPNUOKIVYEY-UHFFFAOYSA-N
XLogP4.21
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(6-fluoro-5-methyl-1-oxo-3,4-dihydropyrido[4,3-b]indol-2-yl)methyl]-5-methylimidazole-1-carboxylate?
The IUPAC name of benzyl 4-[(6-fluoro-5-methyl-1-oxo-3,4-dihydropyrido[4,3-b]indol-2-yl)methyl]-5-methylimidazole-1-carboxylate (CID 15712526) is benzyl 4-[(6-fluoro-5-methyl-1-oxo-3,4-dihydropyrido[4,3-b]indol-2-yl)methyl]-5-methylimidazole-1-carboxylate.
What is the SMILES notation for benzyl 4-[(6-fluoro-5-methyl-1-oxo-3,4-dihydropyrido[4,3-b]indol-2-yl)methyl]-5-methylimidazole-1-carboxylate?
The canonical SMILES for benzyl 4-[(6-fluoro-5-methyl-1-oxo-3,4-dihydropyrido[4,3-b]indol-2-yl)methyl]-5-methylimidazole-1-carboxylate is Cc1c(CN2CCc3c(c4cccc(F)c4n3C)C2=O)ncn1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-[(6-fluoro-5-methyl-1-oxo-3,4-dihydropyrido[4,3-b]indol-2-yl)methyl]-5-methylimidazole-1-carboxylate?
The InChIKey is PZYJPNUOKIVYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O3/c1-16-20(27-15-30(16)25(32)33-14-17-7-4-3-5-8-17)13-29-12-11-21-22(24(29)31)18-9-6-10-19(26)23(18)28(21)2/h3-10,15H,11-14H2,1-2H3.
What are the key properties of benzyl 4-[(6-fluoro-5-methyl-1-oxo-3,4-dihydropyrido[4,3-b]indol-2-yl)methyl]-5-methylimidazole-1-carboxylate?
benzyl 4-[(6-fluoro-5-methyl-1-oxo-3,4-dihydropyrido[4,3-b]indol-2-yl)methyl]-5-methylimidazole-1-carboxylate has a molecular weight of 446.48 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(6-fluoro-5-methyl-1-oxo-3,4-dihydropyrido[4,3-b]indol-2-yl)methyl]-5-methylimidazole-1-carboxylate is sourced from PubChem (CID 15712526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).