(4-fluorophenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone

C25H21FN2O2 — CID 3503397

IUPAC(4-fluorophenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
SMILESCOc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H21FN2O2/c1-30-19-12-8-16(9-13-19)24-23-21(20-4-2-3-5-22(20)27-23)14-15-28(24)25(29)17-6-10-18(26)11-7-17/h2-13,24,27H,14-15H2,1H3
InChIKeyITSXSUBZYTXFFF-UHFFFAOYSA-N
MW400.45 g/mol
LogP5.10
Rot. Bonds3

About (4-fluorophenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone

(4-fluorophenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (PubChem CID 3503397) has the molecular formula C25H21FN2O2 and a molecular weight of 400.45 g/mol. Its IUPAC name is (4-fluorophenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
PubChem CID3503397
Molecular FormulaC25H21FN2O2
Molecular Weight400.45 g/mol
Exact Mass400.16
IUPAC Name(4-fluorophenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
SMILESCOc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H21FN2O2/c1-30-19-12-8-16(9-13-19)24-23-21(20-4-2-3-5-22(20)27-23)14-15-28(24)25(29)17-6-10-18(26)11-7-17/h2-13,24,27H,14-15H2,1H3
InChIKeyITSXSUBZYTXFFF-UHFFFAOYSA-N
XLogP5.10
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.45
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (4-fluorophenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (CID 3503397) is (4-fluorophenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of (4-fluorophenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The InChIKey is ITSXSUBZYTXFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O2/c1-30-19-12-8-16(9-13-19)24-23-21(20-4-2-3-5-22(20)27-23)14-15-28(24)25(29)17-6-10-18(26)11-7-17/h2-13,24,27H,14-15H2,1H3.
What are the key properties of (4-fluorophenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
(4-fluorophenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone has a molecular weight of 400.45 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is sourced from PubChem (CID 3503397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).