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

C32H35FN4O3 — CID 122675768

IUPAC2-[3-(3,5-dimethylimidazol-4-yl)-5-[(2-fluoro-4-methoxyphenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
SMILESCOc1ccc(C(C2CCOCC2)n2c3cc(C(C)(C)O)ccc3c3ncc(-c4c(C)ncn4C)cc32)c(F)c1
InChIInChI=1S/C32H35FN4O3/c1-19-30(36(4)18-35-19)21-14-28-29(34-17-21)25-8-6-22(32(2,3)38)15-27(25)37(28)31(20-10-12-40-13-11-20)24-9-7-23(39-5)16-26(24)33/h6-9,14-18,20,31,38H,10-13H2,1-5H3
InChIKeyHYLAWUSBWOMIQE-UHFFFAOYSA-N
MW542.66 g/mol
LogP6.29
Rot. Bonds6

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

2-[3-(3,5-dimethylimidazol-4-yl)-5-[(2-fluoro-4-methoxyphenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol (PubChem CID 122675768) has the molecular formula C32H35FN4O3 and a molecular weight of 542.66 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylimidazol-4-yl)-5-[(2-fluoro-4-methoxyphenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol.

Molecular Properties

Compound Name2-[3-(3,5-dimethylimidazol-4-yl)-5-[(2-fluoro-4-methoxyphenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
PubChem CID122675768
Molecular FormulaC32H35FN4O3
Molecular Weight542.66 g/mol
Exact Mass542.27
IUPAC Name2-[3-(3,5-dimethylimidazol-4-yl)-5-[(2-fluoro-4-methoxyphenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
SMILESCOc1ccc(C(C2CCOCC2)n2c3cc(C(C)(C)O)ccc3c3ncc(-c4c(C)ncn4C)cc32)c(F)c1
InChIInChI=1S/C32H35FN4O3/c1-19-30(36(4)18-35-19)21-14-28-29(34-17-21)25-8-6-22(32(2,3)38)15-27(25)37(28)31(20-10-12-40-13-11-20)24-9-7-23(39-5)16-26(24)33/h6-9,14-18,20,31,38H,10-13H2,1-5H3
InChIKeyHYLAWUSBWOMIQE-UHFFFAOYSA-N
XLogP6.29
TPSA74.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.66
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[3-(3,5-dimethylimidazol-4-yl)-5-[(2-fluoro-4-methoxyphenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethylimidazol-4-yl)-5-[(2-fluoro-4-methoxyphenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
The IUPAC name of 2-[3-(3,5-dimethylimidazol-4-yl)-5-[(2-fluoro-4-methoxyphenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol (CID 122675768) is 2-[3-(3,5-dimethylimidazol-4-yl)-5-[(2-fluoro-4-methoxyphenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol.
What is the SMILES notation for 2-[3-(3,5-dimethylimidazol-4-yl)-5-[(2-fluoro-4-methoxyphenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
The canonical SMILES for 2-[3-(3,5-dimethylimidazol-4-yl)-5-[(2-fluoro-4-methoxyphenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol is COc1ccc(C(C2CCOCC2)n2c3cc(C(C)(C)O)ccc3c3ncc(-c4c(C)ncn4C)cc32)c(F)c1.
What is the InChIKey of 2-[3-(3,5-dimethylimidazol-4-yl)-5-[(2-fluoro-4-methoxyphenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
The InChIKey is HYLAWUSBWOMIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN4O3/c1-19-30(36(4)18-35-19)21-14-28-29(34-17-21)25-8-6-22(32(2,3)38)15-27(25)37(28)31(20-10-12-40-13-11-20)24-9-7-23(39-5)16-26(24)33/h6-9,14-18,20,31,38H,10-13H2,1-5H3.
What are the key properties of 2-[3-(3,5-dimethylimidazol-4-yl)-5-[(2-fluoro-4-methoxyphenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
2-[3-(3,5-dimethylimidazol-4-yl)-5-[(2-fluoro-4-methoxyphenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol has a molecular weight of 542.66 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethylimidazol-4-yl)-5-[(2-fluoro-4-methoxyphenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol is sourced from PubChem (CID 122675768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).