1-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

C28H26N6O — CID 12020642

IUPAC1-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCc1ncc(-c2cnc(N3CCc4c([nH]c5ccccc45)C3c3ccc4c(c3)CCO4)nc2)n1C
InChIInChI=1S/C28H26N6O/c1-17-29-16-24(33(17)2)20-14-30-28(31-15-20)34-11-9-22-21-5-3-4-6-23(21)32-26(22)27(34)19-7-8-25-18(13-19)10-12-35-25/h3-8,13-16,27,32H,9-12H2,1-2H3
InChIKeyTXGXIIXMUWRANB-UHFFFAOYSA-N
MW462.56 g/mol
LogP4.75
Rot. Bonds3

About 1-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

1-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 12020642) has the molecular formula C28H26N6O and a molecular weight of 462.56 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID12020642
Molecular FormulaC28H26N6O
Molecular Weight462.56 g/mol
Exact Mass462.22
IUPAC Name1-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCc1ncc(-c2cnc(N3CCc4c([nH]c5ccccc45)C3c3ccc4c(c3)CCO4)nc2)n1C
InChIInChI=1S/C28H26N6O/c1-17-29-16-24(33(17)2)20-14-30-28(31-15-20)34-11-9-22-21-5-3-4-6-23(21)32-26(22)27(34)19-7-8-25-18(13-19)10-12-35-25/h3-8,13-16,27,32H,9-12H2,1-2H3
InChIKeyTXGXIIXMUWRANB-UHFFFAOYSA-N
XLogP4.75
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole 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-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 12020642) is 1-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is Cc1ncc(-c2cnc(N3CCc4c([nH]c5ccccc45)C3c3ccc4c(c3)CCO4)nc2)n1C.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is TXGXIIXMUWRANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O/c1-17-29-16-24(33(17)2)20-14-30-28(31-15-20)34-11-9-22-21-5-3-4-6-23(21)32-26(22)27(34)19-7-8-25-18(13-19)10-12-35-25/h3-8,13-16,27,32H,9-12H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
1-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 462.56 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 12020642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).