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

C25H20F2N2O2 — CID 4570631

IUPAC(2,4-difluorophenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
SMILESCOc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2ccc(F)cc2F)cc1
InChIInChI=1S/C25H20F2N2O2/c1-31-17-9-6-15(7-10-17)24-23-19(18-4-2-3-5-22(18)28-23)12-13-29(24)25(30)20-11-8-16(26)14-21(20)27/h2-11,14,24,28H,12-13H2,1H3
InChIKeyHHCFKZYOFFNXDF-UHFFFAOYSA-N
MW418.44 g/mol
LogP5.24
Rot. Bonds3

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

(2,4-difluorophenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (PubChem CID 4570631) has the molecular formula C25H20F2N2O2 and a molecular weight of 418.44 g/mol. Its IUPAC name is (2,4-difluorophenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.

Molecular Properties

Compound Name(2,4-difluorophenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
PubChem CID4570631
Molecular FormulaC25H20F2N2O2
Molecular Weight418.44 g/mol
Exact Mass418.15
IUPAC Name(2,4-difluorophenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
SMILESCOc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2ccc(F)cc2F)cc1
InChIInChI=1S/C25H20F2N2O2/c1-31-17-9-6-15(7-10-17)24-23-19(18-4-2-3-5-22(18)28-23)12-13-29(24)25(30)20-11-8-16(26)14-21(20)27/h2-11,14,24,28H,12-13H2,1H3
InChIKeyHHCFKZYOFFNXDF-UHFFFAOYSA-N
XLogP5.24
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.44
LogP ≤ 55.24
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 (2,4-difluorophenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The IUPAC name of (2,4-difluorophenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (CID 4570631) is (2,4-difluorophenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.
What is the SMILES notation for (2,4-difluorophenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The canonical SMILES for (2,4-difluorophenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2ccc(F)cc2F)cc1.
What is the InChIKey of (2,4-difluorophenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The InChIKey is HHCFKZYOFFNXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N2O2/c1-31-17-9-6-15(7-10-17)24-23-19(18-4-2-3-5-22(18)28-23)12-13-29(24)25(30)20-11-8-16(26)14-21(20)27/h2-11,14,24,28H,12-13H2,1H3.
What are the key properties of (2,4-difluorophenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
(2,4-difluorophenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone has a molecular weight of 418.44 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl)-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is sourced from PubChem (CID 4570631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).