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

C23H19BrN4O — CID 11259399

IUPAC2-(5-bromopyrimidin-2-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESBrc1cnc(N2CCc3c([nH]c4ccccc34)C2c2ccc3c(c2)CCO3)nc1
InChIInChI=1S/C23H19BrN4O/c24-16-12-25-23(26-13-16)28-9-7-18-17-3-1-2-4-19(17)27-21(18)22(28)15-5-6-20-14(11-15)8-10-29-20/h1-6,11-13,22,27H,7-10H2
InChIKeyJWRJYQPNXORXSN-UHFFFAOYSA-N
MW447.34 g/mol
LogP4.81
Rot. Bonds2

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

2-(5-bromopyrimidin-2-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 11259399) has the molecular formula C23H19BrN4O and a molecular weight of 447.34 g/mol. Its IUPAC name is 2-(5-bromopyrimidin-2-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name2-(5-bromopyrimidin-2-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID11259399
Molecular FormulaC23H19BrN4O
Molecular Weight447.34 g/mol
Exact Mass446.07
IUPAC Name2-(5-bromopyrimidin-2-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESBrc1cnc(N2CCc3c([nH]c4ccccc34)C2c2ccc3c(c2)CCO3)nc1
InChIInChI=1S/C23H19BrN4O/c24-16-12-25-23(26-13-16)28-9-7-18-17-3-1-2-4-19(17)27-21(18)22(28)15-5-6-20-14(11-15)8-10-29-20/h1-6,11-13,22,27H,7-10H2
InChIKeyJWRJYQPNXORXSN-UHFFFAOYSA-N
XLogP4.81
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.34
LogP ≤ 54.81
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 2-(5-bromopyrimidin-2-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 2-(5-bromopyrimidin-2-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 11259399) is 2-(5-bromopyrimidin-2-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 2-(5-bromopyrimidin-2-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 2-(5-bromopyrimidin-2-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is Brc1cnc(N2CCc3c([nH]c4ccccc34)C2c2ccc3c(c2)CCO3)nc1.
What is the InChIKey of 2-(5-bromopyrimidin-2-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is JWRJYQPNXORXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN4O/c24-16-12-25-23(26-13-16)28-9-7-18-17-3-1-2-4-19(17)27-21(18)22(28)15-5-6-20-14(11-15)8-10-29-20/h1-6,11-13,22,27H,7-10H2.
What are the key properties of 2-(5-bromopyrimidin-2-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
2-(5-bromopyrimidin-2-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 447.34 g/mol, XLogP of 4.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromopyrimidin-2-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 11259399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).