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

C29H24N4O — CID 10203901

IUPAC1-(2,3-dihydro-1-benzofuran-5-yl)-2-(5-pyridin-2-yl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESc1ccc(-c2ccc(N3CCc4c([nH]c5ccccc45)C3c3ccc4c(c3)CCO4)nc2)nc1
InChIInChI=1S/C29H24N4O/c1-2-7-25-22(5-1)23-12-15-33(27-11-9-21(18-31-27)24-6-3-4-14-30-24)29(28(23)32-25)20-8-10-26-19(17-20)13-16-34-26/h1-11,14,17-18,29,32H,12-13,15-16H2
InChIKeyWBTKLEFBLWJDCP-UHFFFAOYSA-N
MW444.54 g/mol
LogP5.71
Rot. Bonds3

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

1-(2,3-dihydro-1-benzofuran-5-yl)-2-(5-pyridin-2-yl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 10203901) has the molecular formula C29H24N4O and a molecular weight of 444.54 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-5-yl)-2-(5-pyridin-2-yl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-5-yl)-2-(5-pyridin-2-yl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID10203901
Molecular FormulaC29H24N4O
Molecular Weight444.54 g/mol
Exact Mass444.20
IUPAC Name1-(2,3-dihydro-1-benzofuran-5-yl)-2-(5-pyridin-2-yl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESc1ccc(-c2ccc(N3CCc4c([nH]c5ccccc45)C3c3ccc4c(c3)CCO4)nc2)nc1
InChIInChI=1S/C29H24N4O/c1-2-7-25-22(5-1)23-12-15-33(27-11-9-21(18-31-27)24-6-3-4-14-30-24)29(28(23)32-25)20-8-10-26-19(17-20)13-16-34-26/h1-11,14,17-18,29,32H,12-13,15-16H2
InChIKeyWBTKLEFBLWJDCP-UHFFFAOYSA-N
XLogP5.71
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.54
LogP ≤ 55.71
H-Bond Donors ≤ 51
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 1-(2,3-dihydro-1-benzofuran-5-yl)-2-(5-pyridin-2-yl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-5-yl)-2-(5-pyridin-2-yl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 10203901) is 1-(2,3-dihydro-1-benzofuran-5-yl)-2-(5-pyridin-2-yl-2-pyridinyl)-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-pyridin-2-yl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-5-yl)-2-(5-pyridin-2-yl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is c1ccc(-c2ccc(N3CCc4c([nH]c5ccccc45)C3c3ccc4c(c3)CCO4)nc2)nc1.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-5-yl)-2-(5-pyridin-2-yl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is WBTKLEFBLWJDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O/c1-2-7-25-22(5-1)23-12-15-33(27-11-9-21(18-31-27)24-6-3-4-14-30-24)29(28(23)32-25)20-8-10-26-19(17-20)13-16-34-26/h1-11,14,17-18,29,32H,12-13,15-16H2.
What are the key properties of 1-(2,3-dihydro-1-benzofuran-5-yl)-2-(5-pyridin-2-yl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
1-(2,3-dihydro-1-benzofuran-5-yl)-2-(5-pyridin-2-yl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 444.54 g/mol, XLogP of 5.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzofuran-5-yl)-2-(5-pyridin-2-yl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 10203901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).