2-(3,4-dimethoxyphenyl)-1-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone

C21H21FN2O3 — CID 113090091

IUPAC2-(3,4-dimethoxyphenyl)-1-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
SMILESCOc1ccc(CC(=O)N2CCc3c([nH]c4ccc(F)cc34)C2)cc1OC
InChIInChI=1S/C21H21FN2O3/c1-26-19-6-3-13(9-20(19)27-2)10-21(25)24-8-7-15-16-11-14(22)4-5-17(16)23-18(15)12-24/h3-6,9,11,23H,7-8,10,12H2,1-2H3
InChIKeyRFHACLVJEFZGDT-UHFFFAOYSA-N
MW368.41 g/mol
LogP3.45
Rot. Bonds4

About 2-(3,4-dimethoxyphenyl)-1-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone

2-(3,4-dimethoxyphenyl)-1-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone (PubChem CID 113090091) has the molecular formula C21H21FN2O3 and a molecular weight of 368.41 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
PubChem CID113090091
Molecular FormulaC21H21FN2O3
Molecular Weight368.41 g/mol
Exact Mass368.15
IUPAC Name2-(3,4-dimethoxyphenyl)-1-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
SMILESCOc1ccc(CC(=O)N2CCc3c([nH]c4ccc(F)cc34)C2)cc1OC
InChIInChI=1S/C21H21FN2O3/c1-26-19-6-3-13(9-20(19)27-2)10-21(25)24-8-7-15-16-11-14(22)4-5-17(16)23-18(15)12-24/h3-6,9,11,23H,7-8,10,12H2,1-2H3
InChIKeyRFHACLVJEFZGDT-UHFFFAOYSA-N
XLogP3.45
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.45
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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Related Compounds

2-(3,4-dimethoxyphenyl)-1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 42582210
2-(3-bromophenyl)-1-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 113090112
2-(3,4-dimethoxyphenyl)-1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)ethanone
CID 84581794
methyl 2-[2-(3,4-dimethoxyphenyl)acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757407
ethyl 6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 113090109
2-(3-fluorophenyl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 113089888
1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenyl)ethanone
CID 113089232
1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 108544494
2-(3,4-dimethoxyphenyl)-1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]ethanone
CID 113087404
6-fluoro-N-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 113090116
2-(3,4-dimethoxyphenyl)-1-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]ethanone
CID 113087627
7-[2-(3,4-dimethoxyphenyl)acetyl]-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135719594

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone (CID 113090091) is 2-(3,4-dimethoxyphenyl)-1-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone is COc1ccc(CC(=O)N2CCc3c([nH]c4ccc(F)cc34)C2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone?
The InChIKey is RFHACLVJEFZGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O3/c1-26-19-6-3-13(9-20(19)27-2)10-21(25)24-8-7-15-16-11-14(22)4-5-17(16)23-18(15)12-24/h3-6,9,11,23H,7-8,10,12H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-1-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone?
2-(3,4-dimethoxyphenyl)-1-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone has a molecular weight of 368.41 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone is sourced from PubChem (CID 113090091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).