(9-bromo-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methoxypyrimidin-2-yl)methanone

C18H15BrCl2N4O2 — CID 169197134

IUPAC(9-bromo-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methoxypyrimidin-2-yl)methanone
SMILESCOc1cnc(C(=O)N2CCc3[nH]c4c(Cl)c(Cl)cc(Br)c4c3C2C)nc1
InChIInChI=1S/C18H15BrCl2N4O2/c1-8-13-12(24-16-14(13)10(19)5-11(20)15(16)21)3-4-25(8)18(26)17-22-6-9(27-2)7-23-17/h5-8,24H,3-4H2,1-2H3
InChIKeyWAUSAFIVKCFFNE-UHFFFAOYSA-N
MW470.15 g/mol
LogP4.80
Rot. Bonds2

About (9-bromo-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methoxypyrimidin-2-yl)methanone

(9-bromo-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methoxypyrimidin-2-yl)methanone (PubChem CID 169197134) has the molecular formula C18H15BrCl2N4O2 and a molecular weight of 470.15 g/mol. Its IUPAC name is (9-bromo-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methoxypyrimidin-2-yl)methanone.

Molecular Properties

Compound Name(9-bromo-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methoxypyrimidin-2-yl)methanone
PubChem CID169197134
Molecular FormulaC18H15BrCl2N4O2
Molecular Weight470.15 g/mol
Exact Mass467.98
IUPAC Name(9-bromo-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methoxypyrimidin-2-yl)methanone
SMILESCOc1cnc(C(=O)N2CCc3[nH]c4c(Cl)c(Cl)cc(Br)c4c3C2C)nc1
InChIInChI=1S/C18H15BrCl2N4O2/c1-8-13-12(24-16-14(13)10(19)5-11(20)15(16)21)3-4-25(8)18(26)17-22-6-9(27-2)7-23-17/h5-8,24H,3-4H2,1-2H3
InChIKeyWAUSAFIVKCFFNE-UHFFFAOYSA-N
XLogP4.80
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.15
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9-bromo-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methoxypyrimidin-2-yl)methanone?
The IUPAC name of (9-bromo-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methoxypyrimidin-2-yl)methanone (CID 169197134) is (9-bromo-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methoxypyrimidin-2-yl)methanone.
What is the SMILES notation for (9-bromo-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methoxypyrimidin-2-yl)methanone?
The canonical SMILES for (9-bromo-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methoxypyrimidin-2-yl)methanone is COc1cnc(C(=O)N2CCc3[nH]c4c(Cl)c(Cl)cc(Br)c4c3C2C)nc1.
What is the InChIKey of (9-bromo-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methoxypyrimidin-2-yl)methanone?
The InChIKey is WAUSAFIVKCFFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrCl2N4O2/c1-8-13-12(24-16-14(13)10(19)5-11(20)15(16)21)3-4-25(8)18(26)17-22-6-9(27-2)7-23-17/h5-8,24H,3-4H2,1-2H3.
What are the key properties of (9-bromo-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methoxypyrimidin-2-yl)methanone?
(9-bromo-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methoxypyrimidin-2-yl)methanone has a molecular weight of 470.15 g/mol, XLogP of 4.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9-bromo-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methoxypyrimidin-2-yl)methanone is sourced from PubChem (CID 169197134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).