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

C25H20F2N2O2 — CID 155563858

IUPAC[1-(3,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C25H20F2N2O2/c1-31-17-9-6-15(7-10-17)25(30)29-13-12-19-18-4-2-3-5-22(18)28-23(19)24(29)16-8-11-20(26)21(27)14-16/h2-11,14,24,28H,12-13H2,1H3
InChIKeyAPZUHYITGIWJGL-UHFFFAOYSA-N
MW418.44 g/mol
LogP5.24
Rot. Bonds3

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

[1-(3,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone (PubChem CID 155563858) has the molecular formula C25H20F2N2O2 and a molecular weight of 418.44 g/mol. Its IUPAC name is [1-(3,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[1-(3,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone
PubChem CID155563858
Molecular FormulaC25H20F2N2O2
Molecular Weight418.44 g/mol
Exact Mass418.15
IUPAC Name[1-(3,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C25H20F2N2O2/c1-31-17-9-6-15(7-10-17)25(30)29-13-12-19-18-4-2-3-5-22(18)28-23(19)24(29)16-8-11-20(26)21(27)14-16/h2-11,14,24,28H,12-13H2,1H3
InChIKeyAPZUHYITGIWJGL-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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Related Compounds

Hortiacine
CID 378227
1,3,4,9-Tetrahydro-2-(Hydroxybenzoyl)-9-[(4-Hydroxyphenyl)Methyl]-6-Methoxy-2h-Pyrido[3,4-B]Indole
CID 4470577
N-(1-Isopropylpiperidin-4-YL)-1-(3-methoxybenzyl)-1H-indole-2-carboxamide
CID 6540267
6-Methoxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one
CID 378228
Piperazine, 1-((5-methoxyindol-2-yl)carbonyl)-4-methyl-
CID 206876
1,2,3,4-Tetrahydropyrido[3,4-b]indole 12
CID 6539927
1,2,3,4-Tetrahydropyrido[3,4-b]indole 13
CID 6539928
1,2,3,4-Tetrahydro pyrido[3,4-b]indole 29
CID 6539944
ethyl 3-[(4-methoxyphenyl)carbonyl]-1-methyl-1H,2H,3H,6H-azepino[4,5-b]indole-5-carboxylate
CID 11292616
ethyl 3-[(4-methoxyphenyl)carbonyl]-1,1-dimethyl-1H,2H,3H,6H-azepino[4,5-b]indole-5-carboxylate
CID 11750447
Isopropyl 8-fluoro-1,1-dimethyl-3-(4-(3-morpholin-4-ylpropoxy)benzoyl)-1,2,3,6-tetrahydroazepino(4,5-b)indole-5-carboxylate
CID 44631854
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(4-methoxyphenyl)-1H-indol-3-yl]ethane-1,2-dione
CID 507829

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [1-(3,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone (CID 155563858) is [1-(3,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [1-(3,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [1-(3,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc(F)c(F)c2)cc1.
What is the InChIKey of [1-(3,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone?
The InChIKey is APZUHYITGIWJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N2O2/c1-31-17-9-6-15(7-10-17)25(30)29-13-12-19-18-4-2-3-5-22(18)28-23(19)24(29)16-8-11-20(26)21(27)14-16/h2-11,14,24,28H,12-13H2,1H3.
What are the key properties of [1-(3,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone?
[1-(3,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)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 [1-(3,4-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 155563858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).