2-[(1R)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl]-1H-pyrimidin-6-one

C17H14Cl2N4O2 — CID 169197364

IUPAC2-[(1R)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl]-1H-pyrimidin-6-one
SMILESC[C@@H]1c2c([nH]c3c(Cl)c(Cl)ccc23)CCN1C(=O)c1nccc(=O)[nH]1
InChIInChI=1S/C17H14Cl2N4O2/c1-8-13-9-2-3-10(18)14(19)15(9)21-11(13)5-7-23(8)17(25)16-20-6-4-12(24)22-16/h2-4,6,8,21H,5,7H2,1H3,(H,20,22,24)/t8-/m1/s1
InChIKeyXTCUEZYYOHHZGA-MRVPVSSYSA-N
MW377.23 g/mol
LogP3.32
Rot. Bonds1

About 2-[(1R)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl]-1H-pyrimidin-6-one

2-[(1R)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl]-1H-pyrimidin-6-one (PubChem CID 169197364) has the molecular formula C17H14Cl2N4O2 and a molecular weight of 377.23 g/mol. Its IUPAC name is 2-[(1R)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(1R)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl]-1H-pyrimidin-6-one
PubChem CID169197364
Molecular FormulaC17H14Cl2N4O2
Molecular Weight377.23 g/mol
Exact Mass376.05
IUPAC Name2-[(1R)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl]-1H-pyrimidin-6-one
SMILESC[C@@H]1c2c([nH]c3c(Cl)c(Cl)ccc23)CCN1C(=O)c1nccc(=O)[nH]1
InChIInChI=1S/C17H14Cl2N4O2/c1-8-13-9-2-3-10(18)14(19)15(9)21-11(13)5-7-23(8)17(25)16-20-6-4-12(24)22-16/h2-4,6,8,21H,5,7H2,1H3,(H,20,22,24)/t8-/m1/s1
InChIKeyXTCUEZYYOHHZGA-MRVPVSSYSA-N
XLogP3.32
TPSA81.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

[(1R)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-[5-(dimethylamino)-1H-imidazol-2-yl]methanone
CID 169197088
2-amino-1-[(1R)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]ethanone
CID 169197127
(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(2-hydroxyethoxy)pyrimidin-2-yl]methanone;ethane
CID 169197260
(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[4-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]methanone;ethane
CID 169197211
[(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-[5-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]methanone
CID 169197016
[6,7-dichloro-1-(methoxymethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone
CID 170170541
3-(6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-1,2-dihydroimidazole-5-carbonitrile
CID 169197058
(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1H-imidazol-2-yl)methanone
CID 169197002
[(1R)-5,6-dichloro-1-methyl-3,4-dihydro-1H-pyrrolo[3,4-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone
CID 169197379
(6-chloro-7-ethynyl-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methoxypyrimidin-2-yl)methanone
CID 169197232
[(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-imino-(5-methoxypyrimidin-2-yl)-oxo-λ6-sulfane
CID 169197093
1-[(1S)-6,7-dichloro-1-methyl-9-(2-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
CID 174168405

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[(1R)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl]-1H-pyrimidin-6-one (CID 169197364) is 2-[(1R)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(1R)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(1R)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl]-1H-pyrimidin-6-one is C[C@@H]1c2c([nH]c3c(Cl)c(Cl)ccc23)CCN1C(=O)c1nccc(=O)[nH]1.
What is the InChIKey of 2-[(1R)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl]-1H-pyrimidin-6-one?
The InChIKey is XTCUEZYYOHHZGA-MRVPVSSYSA-N. The full InChI is InChI=1S/C17H14Cl2N4O2/c1-8-13-9-2-3-10(18)14(19)15(9)21-11(13)5-7-23(8)17(25)16-20-6-4-12(24)22-16/h2-4,6,8,21H,5,7H2,1H3,(H,20,22,24)/t8-/m1/s1.
What are the key properties of 2-[(1R)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl]-1H-pyrimidin-6-one?
2-[(1R)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl]-1H-pyrimidin-6-one has a molecular weight of 377.23 g/mol, XLogP of 3.32, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 169197364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).