(3R)-3-[5-(4-fluoro-3-methoxyphenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C26H27FN4O2 — CID 25204213

IUPAC(3R)-3-[5-(4-fluoro-3-methoxyphenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCOc1cc(-c2cnc([C@H]3Cc4c([nH]c5ccccc45)C(C4CCOCC4)N3)[nH]2)ccc1F
InChIInChI=1S/C26H27FN4O2/c1-32-23-12-16(6-7-19(23)27)22-14-28-26(31-22)21-13-18-17-4-2-3-5-20(17)29-25(18)24(30-21)15-8-10-33-11-9-15/h2-7,12,14-15,21,24,29-30H,8-11,13H2,1H3,(H,28,31)/t21-,24?/m1/s1
InChIKeyQERATWAKFBMKPB-CILPGNKCSA-N
MW446.53 g/mol
LogP5.06
Rot. Bonds4

About (3R)-3-[5-(4-fluoro-3-methoxyphenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

(3R)-3-[5-(4-fluoro-3-methoxyphenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 25204213) has the molecular formula C26H27FN4O2 and a molecular weight of 446.53 g/mol. Its IUPAC name is (3R)-3-[5-(4-fluoro-3-methoxyphenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name(3R)-3-[5-(4-fluoro-3-methoxyphenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID25204213
Molecular FormulaC26H27FN4O2
Molecular Weight446.53 g/mol
Exact Mass446.21
IUPAC Name(3R)-3-[5-(4-fluoro-3-methoxyphenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCOc1cc(-c2cnc([C@H]3Cc4c([nH]c5ccccc45)C(C4CCOCC4)N3)[nH]2)ccc1F
InChIInChI=1S/C26H27FN4O2/c1-32-23-12-16(6-7-19(23)27)22-14-28-26(31-22)21-13-18-17-4-2-3-5-20(17)29-25(18)24(30-21)15-8-10-33-11-9-15/h2-7,12,14-15,21,24,29-30H,8-11,13H2,1H3,(H,28,31)/t21-,24?/m1/s1
InChIKeyQERATWAKFBMKPB-CILPGNKCSA-N
XLogP5.06
TPSA74.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R)-3-[5-(4-fluoro-3-methoxyphenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[5-(4-fluoro-3-methoxyphenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of (3R)-3-[5-(4-fluoro-3-methoxyphenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 25204213) is (3R)-3-[5-(4-fluoro-3-methoxyphenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for (3R)-3-[5-(4-fluoro-3-methoxyphenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for (3R)-3-[5-(4-fluoro-3-methoxyphenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is COc1cc(-c2cnc([C@H]3Cc4c([nH]c5ccccc45)C(C4CCOCC4)N3)[nH]2)ccc1F.
What is the InChIKey of (3R)-3-[5-(4-fluoro-3-methoxyphenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is QERATWAKFBMKPB-CILPGNKCSA-N. The full InChI is InChI=1S/C26H27FN4O2/c1-32-23-12-16(6-7-19(23)27)22-14-28-26(31-22)21-13-18-17-4-2-3-5-20(17)29-25(18)24(30-21)15-8-10-33-11-9-15/h2-7,12,14-15,21,24,29-30H,8-11,13H2,1H3,(H,28,31)/t21-,24?/m1/s1.
What are the key properties of (3R)-3-[5-(4-fluoro-3-methoxyphenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
(3R)-3-[5-(4-fluoro-3-methoxyphenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 446.53 g/mol, XLogP of 5.06, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[5-(4-fluoro-3-methoxyphenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 25204213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).