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

C18H16Cl2N4O2 — CID 169197281

IUPAC[(1S)-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)ccc4c3[C@@H]2C)nc1
InChIInChI=1S/C18H16Cl2N4O2/c1-9-14-11-3-4-12(19)15(20)16(11)23-13(14)5-6-24(9)18(25)17-21-7-10(26-2)8-22-17/h3-4,7-9,23H,5-6H2,1-2H3/t9-/m0/s1
InChIKeyDTAGNWNORKLJGK-VIFPVBQESA-N
MW391.26 g/mol
LogP4.03
Rot. Bonds2

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

[(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone (PubChem CID 169197281) has the molecular formula C18H16Cl2N4O2 and a molecular weight of 391.26 g/mol. Its IUPAC name is [(1S)-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[(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone
PubChem CID169197281
Molecular FormulaC18H16Cl2N4O2
Molecular Weight391.26 g/mol
Exact Mass390.07
IUPAC Name[(1S)-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)ccc4c3[C@@H]2C)nc1
InChIInChI=1S/C18H16Cl2N4O2/c1-9-14-11-3-4-12(19)15(20)16(11)23-13(14)5-6-24(9)18(25)17-21-7-10(26-2)8-22-17/h3-4,7-9,23H,5-6H2,1-2H3/t9-/m0/s1
InChIKeyDTAGNWNORKLJGK-VIFPVBQESA-N
XLogP4.03
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.26
LogP ≤ 54.03
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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Related Compounds

cGAS-IN-4
CID 169197386
(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]penta-2,4-dienamide
CID 10346423
(6,7-dichloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)(5-((2-(dimethylamino)ethyl)(methyl)amino)pyrimidin-2-yl)methanone
CID 169197011
(6,7-dichloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)(pyrimidin-2-yl)methanone
CID 169197054
(6,7-dichloro-1-methyl-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)(5-methoxypyrimidin-2-yl)methanone
CID 169197094
(6,7-Dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methoxypyrimidin-2-yl)methanone
CID 169197101
(6,7-Dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(methylamino)pyrimidin-2-yl]methanone
CID 169197148
(R)-(6,7-dichloro-1-methyl-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)(5-methoxypyrimidin-2-yl)methanone
CID 169197160
(6,7-dichloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)(5-methylpyrimidin-2-yl)methanone
CID 169197216
(5-aminopyrimidin-2-yl)(6,7-dichloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)methanone
CID 169197268
(6,7-dichloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)(4-methoxypyrimidin-2-yl)methanone
CID 169197305
1-[6,7-Dichloro-9-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
CID 139387842

Frequently Asked Questions

What is the IUPAC name of [(1S)-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 [(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone (CID 169197281) is [(1S)-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 [(1S)-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 [(1S)-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)ccc4c3[C@@H]2C)nc1.
What is the InChIKey of [(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone?
The InChIKey is DTAGNWNORKLJGK-VIFPVBQESA-N. The full InChI is InChI=1S/C18H16Cl2N4O2/c1-9-14-11-3-4-12(19)15(20)16(11)23-13(14)5-6-24(9)18(25)17-21-7-10(26-2)8-22-17/h3-4,7-9,23H,5-6H2,1-2H3/t9-/m0/s1.
What are the key properties of [(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone?
[(1S)-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 391.26 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-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 169197281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).