4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-N-(2-methoxyethyl)-4-oxobutanamide

C18H22FN3O3 — CID 29132141

IUPAC4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-N-(2-methoxyethyl)-4-oxobutanamide
SMILESCOCCNC(=O)CCC(=O)N1CCc2[nH]c3ccc(F)cc3c2C1
InChIInChI=1S/C18H22FN3O3/c1-25-9-7-20-17(23)4-5-18(24)22-8-6-16-14(11-22)13-10-12(19)2-3-15(13)21-16/h2-3,10,21H,4-9,11H2,1H3,(H,20,23)
InChIKeyJJLHBSBTSUUWOQ-UHFFFAOYSA-N
MW347.39 g/mol
LogP1.73
Rot. Bonds6

About 4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-N-(2-methoxyethyl)-4-oxobutanamide

4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-N-(2-methoxyethyl)-4-oxobutanamide (PubChem CID 29132141) has the molecular formula C18H22FN3O3 and a molecular weight of 347.39 g/mol. Its IUPAC name is 4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-N-(2-methoxyethyl)-4-oxobutanamide.

Molecular Properties

Compound Name4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-N-(2-methoxyethyl)-4-oxobutanamide
PubChem CID29132141
Molecular FormulaC18H22FN3O3
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC Name4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-N-(2-methoxyethyl)-4-oxobutanamide
SMILESCOCCNC(=O)CCC(=O)N1CCc2[nH]c3ccc(F)cc3c2C1
InChIInChI=1S/C18H22FN3O3/c1-25-9-7-20-17(23)4-5-18(24)22-8-6-16-14(11-22)13-10-12(19)2-3-15(13)21-16/h2-3,10,21H,4-9,11H2,1H3,(H,20,23)
InChIKeyJJLHBSBTSUUWOQ-UHFFFAOYSA-N
XLogP1.73
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-morpholin-4-ylbutane-1,4-dione
CID 29130808
N-[2-(cyclohexen-1-yl)ethyl]-4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanamide
CID 29147734
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butane-1,4-dione
CID 30858190
1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-pyrrol-1-ylbutan-1-one
CID 125138508
2-(3,4-dimethoxyphenyl)-1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 42582210
1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(5-methyltetrazol-1-yl)propan-1-one
CID 91779233
N-(furan-2-ylmethyl)-4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanamide
CID 29147936
N-(2-methoxyphenyl)-4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanamide
CID 45490738
4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxo-N-(oxolan-2-ylmethyl)butanamide
CID 42648818
1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenyl)ethanone
CID 113089232
(4-fluorophenyl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 4909744
(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methylphenyl)methanone
CID 32836266

Frequently Asked Questions

What is the IUPAC name of 4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-N-(2-methoxyethyl)-4-oxobutanamide?
The IUPAC name of 4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-N-(2-methoxyethyl)-4-oxobutanamide (CID 29132141) is 4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-N-(2-methoxyethyl)-4-oxobutanamide.
What is the SMILES notation for 4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-N-(2-methoxyethyl)-4-oxobutanamide?
The canonical SMILES for 4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-N-(2-methoxyethyl)-4-oxobutanamide is COCCNC(=O)CCC(=O)N1CCc2[nH]c3ccc(F)cc3c2C1.
What is the InChIKey of 4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-N-(2-methoxyethyl)-4-oxobutanamide?
The InChIKey is JJLHBSBTSUUWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O3/c1-25-9-7-20-17(23)4-5-18(24)22-8-6-16-14(11-22)13-10-12(19)2-3-15(13)21-16/h2-3,10,21H,4-9,11H2,1H3,(H,20,23).
What are the key properties of 4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-N-(2-methoxyethyl)-4-oxobutanamide?
4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-N-(2-methoxyethyl)-4-oxobutanamide has a molecular weight of 347.39 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-N-(2-methoxyethyl)-4-oxobutanamide is sourced from PubChem (CID 29132141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).