1-(3-bromophenyl)-2-(4,6-dichloropyrimidin-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

C21H15BrCl2N4 — CID 46855000

IUPAC1-(3-bromophenyl)-2-(4,6-dichloropyrimidin-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESClc1cc(Cl)nc(N2CCc3c([nH]c4ccccc34)C2c2cccc(Br)c2)n1
InChIInChI=1S/C21H15BrCl2N4/c22-13-5-3-4-12(10-13)20-19-15(14-6-1-2-7-16(14)25-19)8-9-28(20)21-26-17(23)11-18(24)27-21/h1-7,10-11,20,25H,8-9H2
InChIKeyGZOMVHPWWAUPIE-UHFFFAOYSA-N
MW474.19 g/mol
LogP6.18
Rot. Bonds2

About 1-(3-bromophenyl)-2-(4,6-dichloropyrimidin-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

1-(3-bromophenyl)-2-(4,6-dichloropyrimidin-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 46855000) has the molecular formula C21H15BrCl2N4 and a molecular weight of 474.19 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2-(4,6-dichloropyrimidin-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(3-bromophenyl)-2-(4,6-dichloropyrimidin-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID46855000
Molecular FormulaC21H15BrCl2N4
Molecular Weight474.19 g/mol
Exact Mass471.99
IUPAC Name1-(3-bromophenyl)-2-(4,6-dichloropyrimidin-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESClc1cc(Cl)nc(N2CCc3c([nH]c4ccccc34)C2c2cccc(Br)c2)n1
InChIInChI=1S/C21H15BrCl2N4/c22-13-5-3-4-12(10-13)20-19-15(14-6-1-2-7-16(14)25-19)8-9-28(20)21-26-17(23)11-18(24)27-21/h1-7,10-11,20,25H,8-9H2
InChIKeyGZOMVHPWWAUPIE-UHFFFAOYSA-N
XLogP6.18
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.19
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3-bromophenyl)-2-(4,6-dichloropyrimidin-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 1-(3-bromophenyl)-2-(4,6-dichloropyrimidin-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 46855000) is 1-(3-bromophenyl)-2-(4,6-dichloropyrimidin-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 1-(3-bromophenyl)-2-(4,6-dichloropyrimidin-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 1-(3-bromophenyl)-2-(4,6-dichloropyrimidin-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is Clc1cc(Cl)nc(N2CCc3c([nH]c4ccccc34)C2c2cccc(Br)c2)n1.
What is the InChIKey of 1-(3-bromophenyl)-2-(4,6-dichloropyrimidin-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is GZOMVHPWWAUPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrCl2N4/c22-13-5-3-4-12(10-13)20-19-15(14-6-1-2-7-16(14)25-19)8-9-28(20)21-26-17(23)11-18(24)27-21/h1-7,10-11,20,25H,8-9H2.
What are the key properties of 1-(3-bromophenyl)-2-(4,6-dichloropyrimidin-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
1-(3-bromophenyl)-2-(4,6-dichloropyrimidin-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 474.19 g/mol, XLogP of 6.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-2-(4,6-dichloropyrimidin-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 46855000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).