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

C24H24FN5O — CID 127030547

IUPAC(1R,3R)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESFc1ccc(-c2cnc([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)[nH]2)nc1
InChIInChI=1S/C24H24FN5O/c25-15-5-6-19(26-12-15)21-13-27-24(30-21)20-11-17-16-3-1-2-4-18(16)28-23(17)22(29-20)14-7-9-31-10-8-14/h1-6,12-14,20,22,28-29H,7-11H2,(H,27,30)/t20-,22-/m1/s1
InChIKeyZABCRIKQBLSAOC-IFMALSPDSA-N
MW417.49 g/mol
LogP4.45
Rot. Bonds3

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

(1R,3R)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 127030547) has the molecular formula C24H24FN5O and a molecular weight of 417.49 g/mol. Its IUPAC name is (1R,3R)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name(1R,3R)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID127030547
Molecular FormulaC24H24FN5O
Molecular Weight417.49 g/mol
Exact Mass417.20
IUPAC Name(1R,3R)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESFc1ccc(-c2cnc([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)[nH]2)nc1
InChIInChI=1S/C24H24FN5O/c25-15-5-6-19(26-12-15)21-13-27-24(30-21)20-11-17-16-3-1-2-4-18(16)28-23(17)22(29-20)14-7-9-31-10-8-14/h1-6,12-14,20,22,28-29H,7-11H2,(H,27,30)/t20-,22-/m1/s1
InChIKeyZABCRIKQBLSAOC-IFMALSPDSA-N
XLogP4.45
TPSA78.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,3R)-3-[5-(5-fluoro-2-pyridinyl)-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 (1R,3R)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of (1R,3R)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 127030547) is (1R,3R)-3-[5-(5-fluoro-2-pyridinyl)-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 (1R,3R)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for (1R,3R)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is Fc1ccc(-c2cnc([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)[nH]2)nc1.
What is the InChIKey of (1R,3R)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is ZABCRIKQBLSAOC-IFMALSPDSA-N. The full InChI is InChI=1S/C24H24FN5O/c25-15-5-6-19(26-12-15)21-13-27-24(30-21)20-11-17-16-3-1-2-4-18(16)28-23(17)22(29-20)14-7-9-31-10-8-14/h1-6,12-14,20,22,28-29H,7-11H2,(H,27,30)/t20-,22-/m1/s1.
What are the key properties of (1R,3R)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
(1R,3R)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 417.49 g/mol, XLogP of 4.45, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-3-[5-(5-fluoro-2-pyridinyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 127030547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).