[(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-[5-(2-hydroxyethoxy)pyrimidin-2-yl]methanone

C19H18Cl2N4O3 — CID 169197386

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

[(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-[5-(2-hydroxyethoxy)pyrimidin-2-yl]methanone (PubChem CID 169197386) has the molecular formula C19H18Cl2N4O3 and a molecular weight of 421.28 g/mol. Its IUPAC name is [(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-[5-(2-hydroxyethoxy)pyrimidin-2-yl]methanone.

Molecular Properties

• Compound Name: [(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-[5-(2-hydroxyethoxy)pyrimidin-2-yl]methanone
• PubChem CID: 169197386
• Molecular Formula: C19H18Cl2N4O3
• Molecular Weight: 421.28 g/mol
• Exact Mass: 420.08
• IUPAC Name: [(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-[5-(2-hydroxyethoxy)pyrimidin-2-yl]methanone
• SMILES: C[C@H]1c2c([nH]c3c(Cl)c(Cl)ccc23)CCN1C(=O)c1ncc(OCCO)cn1
• InChI: InChI=1S/C19H18Cl2N4O3/c1-10-15-12-2-3-13(20)16(21)17(12)24-14(15)4-5-25(10)19(27)18-22-8-11(9-23-18)28-7-6-26/h2-3,8-10,24,26H,4-7H2,1H3/t10-/m0/s1
• InChIKey: AIKATVNPTUCXJK-JTQLQIEISA-N
• XLogP: 3.40
• TPSA: 91.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.28
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-[5-(2-hydroxyethoxy)pyrimidin-2-yl]methanone?

The IUPAC name of [(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-[5-(2-hydroxyethoxy)pyrimidin-2-yl]methanone (CID 169197386) is [(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-[5-(2-hydroxyethoxy)pyrimidin-2-yl]methanone.

What is the SMILES notation for [(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-[5-(2-hydroxyethoxy)pyrimidin-2-yl]methanone?

The canonical SMILES for [(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-[5-(2-hydroxyethoxy)pyrimidin-2-yl]methanone is C[C@H]1c2c([nH]c3c(Cl)c(Cl)ccc23)CCN1C(=O)c1ncc(OCCO)cn1.

What is the InChIKey of [(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-[5-(2-hydroxyethoxy)pyrimidin-2-yl]methanone?

The InChIKey is AIKATVNPTUCXJK-JTQLQIEISA-N. The full InChI is InChI=1S/C19H18Cl2N4O3/c1-10-15-12-2-3-13(20)16(21)17(12)24-14(15)4-5-25(10)19(27)18-22-8-11(9-23-18)28-7-6-26/h2-3,8-10,24,26H,4-7H2,1H3/t10-/m0/s1.

What are the key properties of [(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-[5-(2-hydroxyethoxy)pyrimidin-2-yl]methanone?

[(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-[5-(2-hydroxyethoxy)pyrimidin-2-yl]methanone has a molecular weight of 421.28 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-[5-(2-hydroxyethoxy)pyrimidin-2-yl]methanone is sourced from PubChem (CID 169197386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).