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

C17H14Cl2N4O2 — CID 169197305

IUPAC(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(4-methoxypyrimidin-2-yl)methanone
SMILESCOc1ccnc(C(=O)N2CCc3[nH]c4c(Cl)c(Cl)ccc4c3C2)n1
InChIInChI=1S/C17H14Cl2N4O2/c1-25-13-4-6-20-16(22-13)17(24)23-7-5-12-10(8-23)9-2-3-11(18)14(19)15(9)21-12/h2-4,6,21H,5,7-8H2,1H3
InChIKeyYNBQIECFMRWYTH-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)-(4-methoxypyrimidin-2-yl)methanone

(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(4-methoxypyrimidin-2-yl)methanone (PubChem CID 169197305) 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)-(4-methoxypyrimidin-2-yl)methanone.

Molecular Properties

Compound Name(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(4-methoxypyrimidin-2-yl)methanone
PubChem CID169197305
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)-(4-methoxypyrimidin-2-yl)methanone
SMILESCOc1ccnc(C(=O)N2CCc3[nH]c4c(Cl)c(Cl)ccc4c3C2)n1
InChIInChI=1S/C17H14Cl2N4O2/c1-25-13-4-6-20-16(22-13)17(24)23-7-5-12-10(8-23)9-2-3-11(18)14(19)15(9)21-12/h2-4,6,21H,5,7-8H2,1H3
InChIKeyYNBQIECFMRWYTH-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)-(4-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
N-[(4-chlorophenyl)-(4,6-dimethoxypyrimidin-2-yl)methyl]-1-(1H-indol-3-ylmethyl)piperidine-4-carboxamide
CID 49789972
(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
(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
5-chloro-3-(4-(4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl)butyl)-1H-indole
CID 90646231

Frequently Asked Questions

What is the IUPAC name of (6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(4-methoxypyrimidin-2-yl)methanone?
The IUPAC name of (6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(4-methoxypyrimidin-2-yl)methanone (CID 169197305) is (6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(4-methoxypyrimidin-2-yl)methanone.
What is the SMILES notation for (6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(4-methoxypyrimidin-2-yl)methanone?
The canonical SMILES for (6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(4-methoxypyrimidin-2-yl)methanone is COc1ccnc(C(=O)N2CCc3[nH]c4c(Cl)c(Cl)ccc4c3C2)n1.
What is the InChIKey of (6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(4-methoxypyrimidin-2-yl)methanone?
The InChIKey is YNBQIECFMRWYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N4O2/c1-25-13-4-6-20-16(22-13)17(24)23-7-5-12-10(8-23)9-2-3-11(18)14(19)15(9)21-12/h2-4,6,21H,5,7-8H2,1H3.
What are the key properties of (6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(4-methoxypyrimidin-2-yl)methanone?
(6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(4-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)-(4-methoxypyrimidin-2-yl)methanone is sourced from PubChem (CID 169197305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).