1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-morpholin-4-ylbutane-1,4-dione

C19H22FN3O3 — CID 29130808

IUPAC1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-morpholin-4-ylbutane-1,4-dione
SMILESO=C(CCC(=O)N1CCc2[nH]c3ccc(F)cc3c2C1)N1CCOCC1
InChIInChI=1S/C19H22FN3O3/c20-13-1-2-16-14(11-13)15-12-23(6-5-17(15)21-16)19(25)4-3-18(24)22-7-9-26-10-8-22/h1-2,11,21H,3-10,12H2
InChIKeyPPMIVWYWHOMXAZ-UHFFFAOYSA-N
MW359.40 g/mol
LogP1.83
Rot. Bonds3

About 1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-morpholin-4-ylbutane-1,4-dione

1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-morpholin-4-ylbutane-1,4-dione (PubChem CID 29130808) has the molecular formula C19H22FN3O3 and a molecular weight of 359.40 g/mol. Its IUPAC name is 1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-morpholin-4-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-morpholin-4-ylbutane-1,4-dione
PubChem CID29130808
Molecular FormulaC19H22FN3O3
Molecular Weight359.40 g/mol
Exact Mass359.16
IUPAC Name1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-morpholin-4-ylbutane-1,4-dione
SMILESO=C(CCC(=O)N1CCc2[nH]c3ccc(F)cc3c2C1)N1CCOCC1
InChIInChI=1S/C19H22FN3O3/c20-13-1-2-16-14(11-13)15-12-23(6-5-17(15)21-16)19(25)4-3-18(24)22-7-9-26-10-8-22/h1-2,11,21H,3-10,12H2
InChIKeyPPMIVWYWHOMXAZ-UHFFFAOYSA-N
XLogP1.83
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 51.83
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

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
4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-N-(2-methoxyethyl)-4-oxobutanamide
CID 29132141
3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one
CID 30858205
1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(5-methyltetrazol-1-yl)propan-1-one
CID 91779233
1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenyl)ethanone
CID 113089232
2-(3,4-dimethoxyphenyl)-1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 42582210
1-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(3-fluorophenyl)propan-1-one
CID 32856310
(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methylphenyl)methanone
CID 32836266
2-[2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-3-one
CID 56762903
morpholin-4-yl(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 34675984
8-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-8-oxooctanoic acid
CID 175679371

Frequently Asked Questions

What is the IUPAC name of 1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-morpholin-4-ylbutane-1,4-dione?
The IUPAC name of 1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-morpholin-4-ylbutane-1,4-dione (CID 29130808) is 1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-morpholin-4-ylbutane-1,4-dione.
What is the SMILES notation for 1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-morpholin-4-ylbutane-1,4-dione?
The canonical SMILES for 1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-morpholin-4-ylbutane-1,4-dione is O=C(CCC(=O)N1CCc2[nH]c3ccc(F)cc3c2C1)N1CCOCC1.
What is the InChIKey of 1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-morpholin-4-ylbutane-1,4-dione?
The InChIKey is PPMIVWYWHOMXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O3/c20-13-1-2-16-14(11-13)15-12-23(6-5-17(15)21-16)19(25)4-3-18(24)22-7-9-26-10-8-22/h1-2,11,21H,3-10,12H2.
What are the key properties of 1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-morpholin-4-ylbutane-1,4-dione?
1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-morpholin-4-ylbutane-1,4-dione has a molecular weight of 359.40 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-morpholin-4-ylbutane-1,4-dione is sourced from PubChem (CID 29130808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).