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

C29H22N2O4 — CID 10161792

IUPAC[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-phenylfuran-2-yl)methanone
SMILESO=C(c1ccc(-c2ccccc2)o1)N1CCc2c([nH]c3ccccc23)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C29H22N2O4/c32-29(25-13-12-23(35-25)18-6-2-1-3-7-18)31-15-14-21-20-8-4-5-9-22(20)30-27(21)28(31)19-10-11-24-26(16-19)34-17-33-24/h1-13,16,28,30H,14-15,17H2
InChIKeyDNNLFXSQOUYPSH-UHFFFAOYSA-N
MW462.51 g/mol
LogP5.94
Rot. Bonds3

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

[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-phenylfuran-2-yl)methanone (PubChem CID 10161792) has the molecular formula C29H22N2O4 and a molecular weight of 462.51 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-phenylfuran-2-yl)methanone.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-phenylfuran-2-yl)methanone
PubChem CID10161792
Molecular FormulaC29H22N2O4
Molecular Weight462.51 g/mol
Exact Mass462.16
IUPAC Name[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-phenylfuran-2-yl)methanone
SMILESO=C(c1ccc(-c2ccccc2)o1)N1CCc2c([nH]c3ccccc23)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C29H22N2O4/c32-29(25-13-12-23(35-25)18-6-2-1-3-7-18)31-15-14-21-20-8-4-5-9-22(20)30-27(21)28(31)19-10-11-24-26(16-19)34-17-33-24/h1-13,16,28,30H,14-15,17H2
InChIKeyDNNLFXSQOUYPSH-UHFFFAOYSA-N
XLogP5.94
TPSA67.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.51
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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]-(5-phenylfuran-2-yl)methanone with MolForge

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

Launch Full Analysis

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]-(5-phenylfuran-2-yl)methanone?
The IUPAC name of [1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-phenylfuran-2-yl)methanone (CID 10161792) is [1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-phenylfuran-2-yl)methanone.
What is the SMILES notation for [1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-phenylfuran-2-yl)methanone?
The canonical SMILES for [1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-phenylfuran-2-yl)methanone is O=C(c1ccc(-c2ccccc2)o1)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]-(5-phenylfuran-2-yl)methanone?
The InChIKey is DNNLFXSQOUYPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2O4/c32-29(25-13-12-23(35-25)18-6-2-1-3-7-18)31-15-14-21-20-8-4-5-9-22(20)30-27(21)28(31)19-10-11-24-26(16-19)34-17-33-24/h1-13,16,28,30H,14-15,17H2.
What are the key properties of [1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-phenylfuran-2-yl)methanone?
[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-phenylfuran-2-yl)methanone has a molecular weight of 462.51 g/mol, XLogP of 5.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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]-(5-phenylfuran-2-yl)methanone is sourced from PubChem (CID 10161792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).