[9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-hydroxyphenyl)methanone

C25H21FN2O2 — CID 6539928

IUPAC[9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-hydroxyphenyl)methanone
SMILESO=C(c1ccc(O)cc1)N1CCc2c(n(Cc3ccc(F)cc3)c3ccccc23)C1
InChIInChI=1S/C25H21FN2O2/c26-19-9-5-17(6-10-19)15-28-23-4-2-1-3-21(23)22-13-14-27(16-24(22)28)25(30)18-7-11-20(29)12-8-18/h1-12,29H,13-16H2
InChIKeyKJLBRKXUPMESKQ-UHFFFAOYSA-N
MW400.45 g/mol
LogP4.73
Rot. Bonds3

About [9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-hydroxyphenyl)methanone

[9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-hydroxyphenyl)methanone (PubChem CID 6539928) has the molecular formula C25H21FN2O2 and a molecular weight of 400.45 g/mol. Its IUPAC name is [9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-hydroxyphenyl)methanone
PubChem CID6539928
Molecular FormulaC25H21FN2O2
Molecular Weight400.45 g/mol
Exact Mass400.16
IUPAC Name[9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-hydroxyphenyl)methanone
SMILESO=C(c1ccc(O)cc1)N1CCc2c(n(Cc3ccc(F)cc3)c3ccccc23)C1
InChIInChI=1S/C25H21FN2O2/c26-19-9-5-17(6-10-19)15-28-23-4-2-1-3-21(23)22-13-14-27(16-24(22)28)25(30)18-7-11-20(29)12-8-18/h1-12,29H,13-16H2
InChIKeyKJLBRKXUPMESKQ-UHFFFAOYSA-N
XLogP4.73
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-hydroxyphenyl)methanone?
The IUPAC name of [9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-hydroxyphenyl)methanone (CID 6539928) is [9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-hydroxyphenyl)methanone.
What is the SMILES notation for [9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-hydroxyphenyl)methanone?
The canonical SMILES for [9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-hydroxyphenyl)methanone is O=C(c1ccc(O)cc1)N1CCc2c(n(Cc3ccc(F)cc3)c3ccccc23)C1.
What is the InChIKey of [9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-hydroxyphenyl)methanone?
The InChIKey is KJLBRKXUPMESKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O2/c26-19-9-5-17(6-10-19)15-28-23-4-2-1-3-21(23)22-13-14-27(16-24(22)28)25(30)18-7-11-20(29)12-8-18/h1-12,29H,13-16H2.
What are the key properties of [9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-hydroxyphenyl)methanone?
[9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-hydroxyphenyl)methanone has a molecular weight of 400.45 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-(4-hydroxyphenyl)methanone is sourced from PubChem (CID 6539928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).