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

C17H14Cl2N4O2 — CID 169197101

IUPAC(6,7-dichloro-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)ccc4c3C2)nc1
InChIInChI=1S/C17H14Cl2N4O2/c1-25-9-6-20-16(21-7-9)17(24)23-5-4-13-11(8-23)10-2-3-12(18)14(19)15(10)22-13/h2-3,6-7,22H,4-5,8H2,1H3
InChIKeyJJBDAQIPMJMQAG-UHFFFAOYSA-N
MW377.23 g/mol
LogP3.47
Rot. Bonds2

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

(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methoxypyrimidin-2-yl)methanone (PubChem CID 169197101) has the molecular formula C17H14Cl2N4O2 and a molecular weight of 377.23 g/mol. Its IUPAC name is (6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methoxypyrimidin-2-yl)methanone.

Molecular Properties

Compound Name(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methoxypyrimidin-2-yl)methanone
PubChem CID169197101
Molecular FormulaC17H14Cl2N4O2
Molecular Weight377.23 g/mol
Exact Mass376.05
IUPAC Name(6,7-dichloro-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)ccc4c3C2)nc1
InChIInChI=1S/C17H14Cl2N4O2/c1-25-9-6-20-16(21-7-9)17(24)23-5-4-13-11(8-23)10-2-3-12(18)14(19)15(10)22-13/h2-3,6-7,22H,4-5,8H2,1H3
InChIKeyJJBDAQIPMJMQAG-UHFFFAOYSA-N
XLogP3.47
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(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
(S)-(6,7-dichloro-1-methyl-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)(5-methoxypyrimidin-2-yl)methanone
CID 169197281
(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 (6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methoxypyrimidin-2-yl)methanone?
The IUPAC name of (6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methoxypyrimidin-2-yl)methanone (CID 169197101) is (6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methoxypyrimidin-2-yl)methanone.
What is the SMILES notation for (6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methoxypyrimidin-2-yl)methanone?
The canonical SMILES for (6,7-dichloro-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)ccc4c3C2)nc1.
What is the InChIKey of (6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methoxypyrimidin-2-yl)methanone?
The InChIKey is JJBDAQIPMJMQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N4O2/c1-25-9-6-20-16(21-7-9)17(24)23-5-4-13-11(8-23)10-2-3-12(18)14(19)15(10)22-13/h2-3,6-7,22H,4-5,8H2,1H3.
What are the key properties of (6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methoxypyrimidin-2-yl)methanone?
(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methoxypyrimidin-2-yl)methanone has a molecular weight of 377.23 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(5-methoxypyrimidin-2-yl)methanone is sourced from PubChem (CID 169197101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).