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

C26H20N4O3 — CID 10181477

IUPAC3H-benzimidazol-5-yl-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
SMILESO=C(c1ccc2nc[nH]c2c1)N1CCc2c([nH]c3ccccc23)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C26H20N4O3/c31-26(16-5-7-20-21(11-16)28-13-27-20)30-10-9-18-17-3-1-2-4-19(17)29-24(18)25(30)15-6-8-22-23(12-15)33-14-32-22/h1-8,11-13,25,29H,9-10,14H2,(H,27,28)
InChIKeyZCAYIQUQVBQCBS-UHFFFAOYSA-N
MW436.47 g/mol
LogP4.56
Rot. Bonds2

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

3H-benzimidazol-5-yl-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (PubChem CID 10181477) has the molecular formula C26H20N4O3 and a molecular weight of 436.47 g/mol. Its IUPAC name is 3H-benzimidazol-5-yl-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.

Molecular Properties

Compound Name3H-benzimidazol-5-yl-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
PubChem CID10181477
Molecular FormulaC26H20N4O3
Molecular Weight436.47 g/mol
Exact Mass436.15
IUPAC Name3H-benzimidazol-5-yl-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
SMILESO=C(c1ccc2nc[nH]c2c1)N1CCc2c([nH]c3ccccc23)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C26H20N4O3/c31-26(16-5-7-20-21(11-16)28-13-27-20)30-10-9-18-17-3-1-2-4-19(17)29-24(18)25(30)15-6-8-22-23(12-15)33-14-32-22/h1-8,11-13,25,29H,9-10,14H2,(H,27,28)
InChIKeyZCAYIQUQVBQCBS-UHFFFAOYSA-N
XLogP4.56
TPSA83.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3H-benzimidazol-5-yl-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The IUPAC name of 3H-benzimidazol-5-yl-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (CID 10181477) is 3H-benzimidazol-5-yl-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.
What is the SMILES notation for 3H-benzimidazol-5-yl-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The canonical SMILES for 3H-benzimidazol-5-yl-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is O=C(c1ccc2nc[nH]c2c1)N1CCc2c([nH]c3ccccc23)C1c1ccc2c(c1)OCO2.
What is the InChIKey of 3H-benzimidazol-5-yl-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The InChIKey is ZCAYIQUQVBQCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O3/c31-26(16-5-7-20-21(11-16)28-13-27-20)30-10-9-18-17-3-1-2-4-19(17)29-24(18)25(30)15-6-8-22-23(12-15)33-14-32-22/h1-8,11-13,25,29H,9-10,14H2,(H,27,28).
What are the key properties of 3H-benzimidazol-5-yl-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
3H-benzimidazol-5-yl-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone has a molecular weight of 436.47 g/mol, XLogP of 4.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-benzimidazol-5-yl-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is sourced from PubChem (CID 10181477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).