2-[3-(3,5-dimethylimidazol-4-yl)-6-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol

C31H33FN4O2 — CID 122659440

IUPAC2-[3-(3,5-dimethylimidazol-4-yl)-6-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
SMILESCc1ncn(C)c1-c1cnc2c3ccc(C(C)(C)O)c(F)c3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C31H33FN4O2/c1-19-28(35(4)18-34-19)22-16-25-27(33-17-22)23-10-11-24(31(2,3)37)26(32)30(23)36(25)29(20-8-6-5-7-9-20)21-12-14-38-15-13-21/h5-11,16-18,21,29,37H,12-15H2,1-4H3
InChIKeyPQQWETINWDUSGZ-UHFFFAOYSA-N
MW512.63 g/mol
LogP6.28
Rot. Bonds5

About 2-[3-(3,5-dimethylimidazol-4-yl)-6-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol

2-[3-(3,5-dimethylimidazol-4-yl)-6-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol (PubChem CID 122659440) has the molecular formula C31H33FN4O2 and a molecular weight of 512.63 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylimidazol-4-yl)-6-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol.

Molecular Properties

Compound Name2-[3-(3,5-dimethylimidazol-4-yl)-6-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
PubChem CID122659440
Molecular FormulaC31H33FN4O2
Molecular Weight512.63 g/mol
Exact Mass512.26
IUPAC Name2-[3-(3,5-dimethylimidazol-4-yl)-6-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
SMILESCc1ncn(C)c1-c1cnc2c3ccc(C(C)(C)O)c(F)c3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C31H33FN4O2/c1-19-28(35(4)18-34-19)22-16-25-27(33-17-22)23-10-11-24(31(2,3)37)26(32)30(23)36(25)29(20-8-6-5-7-9-20)21-12-14-38-15-13-21/h5-11,16-18,21,29,37H,12-15H2,1-4H3
InChIKeyPQQWETINWDUSGZ-UHFFFAOYSA-N
XLogP6.28
TPSA65.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.63
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethylimidazol-4-yl)-6-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
The IUPAC name of 2-[3-(3,5-dimethylimidazol-4-yl)-6-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol (CID 122659440) is 2-[3-(3,5-dimethylimidazol-4-yl)-6-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol.
What is the SMILES notation for 2-[3-(3,5-dimethylimidazol-4-yl)-6-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
The canonical SMILES for 2-[3-(3,5-dimethylimidazol-4-yl)-6-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol is Cc1ncn(C)c1-c1cnc2c3ccc(C(C)(C)O)c(F)c3n(C(c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 2-[3-(3,5-dimethylimidazol-4-yl)-6-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
The InChIKey is PQQWETINWDUSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O2/c1-19-28(35(4)18-34-19)22-16-25-27(33-17-22)23-10-11-24(31(2,3)37)26(32)30(23)36(25)29(20-8-6-5-7-9-20)21-12-14-38-15-13-21/h5-11,16-18,21,29,37H,12-15H2,1-4H3.
What are the key properties of 2-[3-(3,5-dimethylimidazol-4-yl)-6-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
2-[3-(3,5-dimethylimidazol-4-yl)-6-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol has a molecular weight of 512.63 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethylimidazol-4-yl)-6-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol is sourced from PubChem (CID 122659440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).