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

C19H20Cl2N4O2 — CID 163227333

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

1-[(3R)-6,7-dichloro-3-methyl-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone (PubChem CID 163227333) has the molecular formula C19H20Cl2N4O2 and a molecular weight of 407.30 g/mol. Its IUPAC name is 1-[(3R)-6,7-dichloro-3-methyl-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone.

Molecular Properties

• Compound Name: 1-[(3R)-6,7-dichloro-3-methyl-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone
• PubChem CID: 163227333
• Molecular Formula: C19H20Cl2N4O2
• Molecular Weight: 407.30 g/mol
• Exact Mass: 406.10
• IUPAC Name: 1-[(3R)-6,7-dichloro-3-methyl-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone
• SMILES: COCC(=O)N1Cc2c([nH]c3c(Cl)c(Cl)cc(-c4ccn(C)n4)c23)C[C@H]1C
• InChI: InChI=1S/C19H20Cl2N4O2/c1-10-6-15-12(8-25(10)16(26)9-27-3)17-11(14-4-5-24(2)23-14)7-13(20)18(21)19(17)22-15/h4-5,7,10,22H,6,8-9H2,1-3H3/t10-/m1/s1
• InChIKey: CVCDNMXRHKRQFO-SNVBAGLBSA-N
• XLogP: 3.79
• TPSA: 63.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.30
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-6,7-dichloro-3-methyl-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone?

The IUPAC name of 1-[(3R)-6,7-dichloro-3-methyl-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone (CID 163227333) is 1-[(3R)-6,7-dichloro-3-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-[(3R)-6,7-dichloro-3-methyl-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone?

The canonical SMILES for 1-[(3R)-6,7-dichloro-3-methyl-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone is COCC(=O)N1Cc2c([nH]c3c(Cl)c(Cl)cc(-c4ccn(C)n4)c23)C[C@H]1C.

What is the InChIKey of 1-[(3R)-6,7-dichloro-3-methyl-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone?

The InChIKey is CVCDNMXRHKRQFO-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H20Cl2N4O2/c1-10-6-15-12(8-25(10)16(26)9-27-3)17-11(14-4-5-24(2)23-14)7-13(20)18(21)19(17)22-15/h4-5,7,10,22H,6,8-9H2,1-3H3/t10-/m1/s1.

What are the key properties of 1-[(3R)-6,7-dichloro-3-methyl-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone?

1-[(3R)-6,7-dichloro-3-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 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-6,7-dichloro-3-methyl-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone is sourced from PubChem (CID 163227333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).