1-[(1R)-6,7-dichloro-1-methyl-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone

C19H20Cl2N4O2 — CID 163227269

IUPAC1-[(1R)-6,7-dichloro-1-methyl-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCc2[nH]c3c(Cl)c(Cl)cc(-c4ccn(C)n4)c3c2[C@H]1C
InChIInChI=1S/C19H20Cl2N4O2/c1-10-16-14(5-7-25(10)15(26)9-27-3)22-19-17(16)11(8-12(20)18(19)21)13-4-6-24(2)23-13/h4,6,8,10,22H,5,7,9H2,1-3H3/t10-/m1/s1
InChIKeyLGTQBCOTTRYYMF-SNVBAGLBSA-N
MW407.30 g/mol
LogP3.97
Rot. Bonds3

About 1-[(1R)-6,7-dichloro-1-methyl-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone

1-[(1R)-6,7-dichloro-1-methyl-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone (PubChem CID 163227269) has the molecular formula C19H20Cl2N4O2 and a molecular weight of 407.30 g/mol. Its IUPAC name is 1-[(1R)-6,7-dichloro-1-methyl-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(1R)-6,7-dichloro-1-methyl-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone
PubChem CID163227269
Molecular FormulaC19H20Cl2N4O2
Molecular Weight407.30 g/mol
Exact Mass406.10
IUPAC Name1-[(1R)-6,7-dichloro-1-methyl-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCc2[nH]c3c(Cl)c(Cl)cc(-c4ccn(C)n4)c3c2[C@H]1C
InChIInChI=1S/C19H20Cl2N4O2/c1-10-16-14(5-7-25(10)15(26)9-27-3)22-19-17(16)11(8-12(20)18(19)21)13-4-6-24(2)23-13/h4,6,8,10,22H,5,7,9H2,1-3H3/t10-/m1/s1
InChIKeyLGTQBCOTTRYYMF-SNVBAGLBSA-N
XLogP3.97
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.30
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(1R)-6,7-dichloro-1-methyl-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-6,7-dichloro-1-methyl-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone?
The IUPAC name of 1-[(1R)-6,7-dichloro-1-methyl-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone (CID 163227269) is 1-[(1R)-6,7-dichloro-1-methyl-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(1R)-6,7-dichloro-1-methyl-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(1R)-6,7-dichloro-1-methyl-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone is COCC(=O)N1CCc2[nH]c3c(Cl)c(Cl)cc(-c4ccn(C)n4)c3c2[C@H]1C.
What is the InChIKey of 1-[(1R)-6,7-dichloro-1-methyl-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone?
The InChIKey is LGTQBCOTTRYYMF-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H20Cl2N4O2/c1-10-16-14(5-7-25(10)15(26)9-27-3)22-19-17(16)11(8-12(20)18(19)21)13-4-6-24(2)23-13/h4,6,8,10,22H,5,7,9H2,1-3H3/t10-/m1/s1.
What are the key properties of 1-[(1R)-6,7-dichloro-1-methyl-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone?
1-[(1R)-6,7-dichloro-1-methyl-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone has a molecular weight of 407.30 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-6,7-dichloro-1-methyl-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone is sourced from PubChem (CID 163227269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).