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

C30H26N4O2 — CID 10885231

IUPAC1-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCOc1ccc(-c2cnc(N3CCc4c([nH]c5ccccc45)C3c3ccc4c(c3)CCO4)nc2)cc1
InChIInChI=1S/C30H26N4O2/c1-35-23-9-6-19(7-10-23)22-17-31-30(32-18-22)34-14-12-25-24-4-2-3-5-26(24)33-28(25)29(34)21-8-11-27-20(16-21)13-15-36-27/h2-11,16-18,29,33H,12-15H2,1H3
InChIKeyDBPFEQBWBBWGBL-UHFFFAOYSA-N
MW474.56 g/mol
LogP5.72
Rot. Bonds4

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

1-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 10885231) has the molecular formula C30H26N4O2 and a molecular weight of 474.56 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-(4-methoxyphenyl)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-(4-methoxyphenyl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID10885231
Molecular FormulaC30H26N4O2
Molecular Weight474.56 g/mol
Exact Mass474.21
IUPAC Name1-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCOc1ccc(-c2cnc(N3CCc4c([nH]c5ccccc45)C3c3ccc4c(c3)CCO4)nc2)cc1
InChIInChI=1S/C30H26N4O2/c1-35-23-9-6-19(7-10-23)22-17-31-30(32-18-22)34-14-12-25-24-4-2-3-5-26(24)33-28(25)29(34)21-8-11-27-20(16-21)13-15-36-27/h2-11,16-18,29,33H,12-15H2,1H3
InChIKeyDBPFEQBWBBWGBL-UHFFFAOYSA-N
XLogP5.72
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-methoxyphenyl)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-(4-methoxyphenyl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 10885231) is 1-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-(4-methoxyphenyl)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-(4-methoxyphenyl)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-(4-methoxyphenyl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is COc1ccc(-c2cnc(N3CCc4c([nH]c5ccccc45)C3c3ccc4c(c3)CCO4)nc2)cc1.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is DBPFEQBWBBWGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O2/c1-35-23-9-6-19(7-10-23)22-17-31-30(32-18-22)34-14-12-25-24-4-2-3-5-26(24)33-28(25)29(34)21-8-11-27-20(16-21)13-15-36-27/h2-11,16-18,29,33H,12-15H2,1H3.
What are the key properties of 1-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
1-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 474.56 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzofuran-5-yl)-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 10885231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).