3-(4-chlorophenyl)-4-pyrrol-1-yl-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butan-1-one

C25H24ClN3O — CID 71704090

IUPAC3-(4-chlorophenyl)-4-pyrrol-1-yl-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butan-1-one
SMILESO=C(CC(Cn1cccc1)c1ccc(Cl)cc1)N1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C25H24ClN3O/c26-20-9-7-18(8-10-20)19(16-28-12-3-4-13-28)15-25(30)29-14-11-22-21-5-1-2-6-23(21)27-24(22)17-29/h1-10,12-13,19,27H,11,14-17H2
InChIKeyLXBSOFBARMSUNQ-UHFFFAOYSA-N
MW417.94 g/mol
LogP5.38
Rot. Bonds5

About 3-(4-chlorophenyl)-4-pyrrol-1-yl-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butan-1-one

3-(4-chlorophenyl)-4-pyrrol-1-yl-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butan-1-one (PubChem CID 71704090) has the molecular formula C25H24ClN3O and a molecular weight of 417.94 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-pyrrol-1-yl-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butan-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-pyrrol-1-yl-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butan-1-one
PubChem CID71704090
Molecular FormulaC25H24ClN3O
Molecular Weight417.94 g/mol
Exact Mass417.16
IUPAC Name3-(4-chlorophenyl)-4-pyrrol-1-yl-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butan-1-one
SMILESO=C(CC(Cn1cccc1)c1ccc(Cl)cc1)N1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C25H24ClN3O/c26-20-9-7-18(8-10-20)19(16-28-12-3-4-13-28)15-25(30)29-14-11-22-21-5-1-2-6-23(21)27-24(22)17-29/h1-10,12-13,19,27H,11,14-17H2
InChIKeyLXBSOFBARMSUNQ-UHFFFAOYSA-N
XLogP5.38
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.94
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(4-chlorophenyl)-4-pyrrol-1-yl-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-(4-chlorophenyl)-1-(4-methylpiperazin-1-yl)-4-pyrrol-1-ylbutan-1-one
CID 124878800
2-[1-(4-chlorophenyl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-3-hydroxy-6-methylpyran-4-one
CID 91638015
2-piperidin-1-yl-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 166309093
2-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]benzoic acid
CID 71753330
2-(2-bromophenyl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 113089894
sodium 2-(2-sulfonatosulfanylacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 23706000
3-phenoxy-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
CID 110867183
2-amino-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 60718919
2-(3-fluorophenyl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 113089888
6-(2,5-dimethylpyrrol-1-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)hexan-1-one
CID 110207363
methyl 2-[1-[(3S)-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanoyl]piperidin-4-yl]acetate
CID 125431974
morpholin-4-yl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 110874353

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-pyrrol-1-yl-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butan-1-one?
The IUPAC name of 3-(4-chlorophenyl)-4-pyrrol-1-yl-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butan-1-one (CID 71704090) is 3-(4-chlorophenyl)-4-pyrrol-1-yl-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butan-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-4-pyrrol-1-yl-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butan-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-4-pyrrol-1-yl-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butan-1-one is O=C(CC(Cn1cccc1)c1ccc(Cl)cc1)N1CCc2c([nH]c3ccccc23)C1.
What is the InChIKey of 3-(4-chlorophenyl)-4-pyrrol-1-yl-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butan-1-one?
The InChIKey is LXBSOFBARMSUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O/c26-20-9-7-18(8-10-20)19(16-28-12-3-4-13-28)15-25(30)29-14-11-22-21-5-1-2-6-23(21)27-24(22)17-29/h1-10,12-13,19,27H,11,14-17H2.
What are the key properties of 3-(4-chlorophenyl)-4-pyrrol-1-yl-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butan-1-one?
3-(4-chlorophenyl)-4-pyrrol-1-yl-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butan-1-one has a molecular weight of 417.94 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-pyrrol-1-yl-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butan-1-one is sourced from PubChem (CID 71704090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).