[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,5-difluorophenyl)methanone

C25H18F2N2O3 — CID 4276031

IUPAC[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,5-difluorophenyl)methanone
SMILESO=C(c1cc(F)ccc1F)N1CCc2c([nH]c3ccccc23)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C25H18F2N2O3/c26-15-6-7-19(27)18(12-15)25(30)29-10-9-17-16-3-1-2-4-20(16)28-23(17)24(29)14-5-8-21-22(11-14)32-13-31-21/h1-8,11-12,24,28H,9-10,13H2
InChIKeyCAMYXLUMCAKITQ-UHFFFAOYSA-N
MW432.43 g/mol
LogP4.96
Rot. Bonds2

About [1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,5-difluorophenyl)methanone

[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,5-difluorophenyl)methanone (PubChem CID 4276031) has the molecular formula C25H18F2N2O3 and a molecular weight of 432.43 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,5-difluorophenyl)methanone.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,5-difluorophenyl)methanone
PubChem CID4276031
Molecular FormulaC25H18F2N2O3
Molecular Weight432.43 g/mol
Exact Mass432.13
IUPAC Name[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,5-difluorophenyl)methanone
SMILESO=C(c1cc(F)ccc1F)N1CCc2c([nH]c3ccccc23)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C25H18F2N2O3/c26-15-6-7-19(27)18(12-15)25(30)29-10-9-17-16-3-1-2-4-20(16)28-23(17)24(29)14-5-8-21-22(11-14)32-13-31-21/h1-8,11-12,24,28H,9-10,13H2
InChIKeyCAMYXLUMCAKITQ-UHFFFAOYSA-N
XLogP4.96
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,5-difluorophenyl)methanone 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

[(1S)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methylphenyl)methanone
CID 1278097
[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(furan-2-yl)methanone
CID 3873357
[(1S)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-bromophenyl)methanone
CID 1048536
[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methylphenyl)methanone
CID 4273990
[(1S)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methylphenyl)methanone
CID 7651201
1-[(1R)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-chloroethanone
CID 143547397
N-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 50759140
N-[2-[(1R)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]-N-methylacetamide
CID 143445401
1-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one
CID 10137169
1-(1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide
CID 10298201
1,3-benzodioxol-5-yl-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 50805950
[(1R)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 92730385

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,5-difluorophenyl)methanone?
The IUPAC name of [1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,5-difluorophenyl)methanone (CID 4276031) is [1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,5-difluorophenyl)methanone.
What is the SMILES notation for [1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,5-difluorophenyl)methanone?
The canonical SMILES for [1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,5-difluorophenyl)methanone is O=C(c1cc(F)ccc1F)N1CCc2c([nH]c3ccccc23)C1c1ccc2c(c1)OCO2.
What is the InChIKey of [1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,5-difluorophenyl)methanone?
The InChIKey is CAMYXLUMCAKITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N2O3/c26-15-6-7-19(27)18(12-15)25(30)29-10-9-17-16-3-1-2-4-20(16)28-23(17)24(29)14-5-8-21-22(11-14)32-13-31-21/h1-8,11-12,24,28H,9-10,13H2.
What are the key properties of [1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,5-difluorophenyl)methanone?
[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,5-difluorophenyl)methanone has a molecular weight of 432.43 g/mol, XLogP of 4.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2,5-difluorophenyl)methanone is sourced from PubChem (CID 4276031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).