1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-pyrrol-1-ylbutan-1-one

C19H20FN3O — CID 125138508

IUPAC1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-pyrrol-1-ylbutan-1-one
SMILESO=C(CCCn1cccc1)N1CCc2[nH]c3ccc(F)cc3c2C1
InChIInChI=1S/C19H20FN3O/c20-14-5-6-17-15(12-14)16-13-23(11-7-18(16)21-17)19(24)4-3-10-22-8-1-2-9-22/h1-2,5-6,8-9,12,21H,3-4,7,10-11,13H2
InChIKeyALLMOXMTQHKPKZ-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.47
Rot. Bonds4

About 1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-pyrrol-1-ylbutan-1-one

1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-pyrrol-1-ylbutan-1-one (PubChem CID 125138508) has the molecular formula C19H20FN3O and a molecular weight of 325.39 g/mol. Its IUPAC name is 1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-pyrrol-1-ylbutan-1-one.

Molecular Properties

Compound Name1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-pyrrol-1-ylbutan-1-one
PubChem CID125138508
Molecular FormulaC19H20FN3O
Molecular Weight325.39 g/mol
Exact Mass325.16
IUPAC Name1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-pyrrol-1-ylbutan-1-one
SMILESO=C(CCCn1cccc1)N1CCc2[nH]c3ccc(F)cc3c2C1
InChIInChI=1S/C19H20FN3O/c20-14-5-6-17-15(12-14)16-13-23(11-7-18(16)21-17)19(24)4-3-10-22-8-1-2-9-22/h1-2,5-6,8-9,12,21H,3-4,7,10-11,13H2
InChIKeyALLMOXMTQHKPKZ-UHFFFAOYSA-N
XLogP3.47
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.47
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

1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-morpholin-4-ylbutane-1,4-dione
CID 29130808
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-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-pyrazol-1-ylbutan-1-one
CID 70731465
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
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)-2-(3-methylphenyl)ethanone
CID 113089232
4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-N-(2-methoxyethyl)-4-oxobutanamide
CID 29132141
1-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(3-fluorophenyl)propan-1-one
CID 32856310
8-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-8-oxooctanoic acid
CID 175679371
(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methylphenyl)methanone
CID 32836266
2-(3,4-dimethoxyphenyl)-1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 42582210
1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)hexan-1-one
CID 36804449

Frequently Asked Questions

What is the IUPAC name of 1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-pyrrol-1-ylbutan-1-one?
The IUPAC name of 1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-pyrrol-1-ylbutan-1-one (CID 125138508) is 1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-pyrrol-1-ylbutan-1-one.
What is the SMILES notation for 1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-pyrrol-1-ylbutan-1-one?
The canonical SMILES for 1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-pyrrol-1-ylbutan-1-one is O=C(CCCn1cccc1)N1CCc2[nH]c3ccc(F)cc3c2C1.
What is the InChIKey of 1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-pyrrol-1-ylbutan-1-one?
The InChIKey is ALLMOXMTQHKPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O/c20-14-5-6-17-15(12-14)16-13-23(11-7-18(16)21-17)19(24)4-3-10-22-8-1-2-9-22/h1-2,5-6,8-9,12,21H,3-4,7,10-11,13H2.
What are the key properties of 1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-pyrrol-1-ylbutan-1-one?
1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-pyrrol-1-ylbutan-1-one has a molecular weight of 325.39 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 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-pyrrol-1-ylbutan-1-one is sourced from PubChem (CID 125138508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).