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

C18H18Cl2N4O2 — CID 174168405

IUPAC1-[(1S)-6,7-dichloro-1-methyl-9-(2-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
SMILESC[C@H]1c2c([nH]c3c(Cl)c(Cl)cc(-c4ccnn4C)c23)CCN1C(=O)CO
InChIInChI=1S/C18H18Cl2N4O2/c1-9-15-12(4-6-24(9)14(26)8-25)22-18-16(15)10(7-11(19)17(18)20)13-3-5-21-23(13)2/h3,5,7,9,22,25H,4,6,8H2,1-2H3/t9-/m0/s1
InChIKeyHCKRGQLTEATFEO-VIFPVBQESA-N
MW393.27 g/mol
LogP3.31
Rot. Bonds2

About 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

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 (PubChem CID 174168405) has the molecular formula C18H18Cl2N4O2 and a molecular weight of 393.27 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(1S)-6,7-dichloro-1-methyl-9-(2-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
PubChem CID174168405
Molecular FormulaC18H18Cl2N4O2
Molecular Weight393.27 g/mol
Exact Mass392.08
IUPAC Name1-[(1S)-6,7-dichloro-1-methyl-9-(2-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
SMILESC[C@H]1c2c([nH]c3c(Cl)c(Cl)cc(-c4ccnn4C)c23)CCN1C(=O)CO
InChIInChI=1S/C18H18Cl2N4O2/c1-9-15-12(4-6-24(9)14(26)8-25)22-18-16(15)10(7-11(19)17(18)20)13-3-5-21-23(13)2/h3,5,7,9,22,25H,4,6,8H2,1-2H3/t9-/m0/s1
InChIKeyHCKRGQLTEATFEO-VIFPVBQESA-N
XLogP3.31
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1c2c([nH]c3c(Cl)c(Cl)cc(-c4ccnn4C)c23)CCN1C(=O)CO.
What is the InChIKey of 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?
The InChIKey is HCKRGQLTEATFEO-VIFPVBQESA-N. The full InChI is InChI=1S/C18H18Cl2N4O2/c1-9-15-12(4-6-24(9)14(26)8-25)22-18-16(15)10(7-11(19)17(18)20)13-3-5-21-23(13)2/h3,5,7,9,22,25H,4,6,8H2,1-2H3/t9-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 393.27 g/mol, XLogP of 3.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174168405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).