1-[9-(6-amino-3-pyridinyl)-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone

C18H16Cl2N4O2 — CID 138393372

About 1-[9-(6-amino-3-pyridinyl)-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone

1-[9-(6-amino-3-pyridinyl)-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone (PubChem CID 138393372) has the molecular formula C18H16Cl2N4O2 and a molecular weight of 391.26 g/mol. Its IUPAC name is 1-[9-(6-amino-3-pyridinyl)-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone.

Molecular Properties

• Compound Name: 1-[9-(6-amino-3-pyridinyl)-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
• PubChem CID: 138393372
• Molecular Formula: C18H16Cl2N4O2
• Molecular Weight: 391.26 g/mol
• Exact Mass: 390.07
• IUPAC Name: 1-[9-(6-amino-3-pyridinyl)-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
• SMILES: Nc1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)CO)CC4)cn1
• InChI: InChI=1S/C18H16Cl2N4O2/c19-12-5-10(9-1-2-14(21)22-6-9)16-11-7-24(15(26)8-25)4-3-13(11)23-18(16)17(12)20/h1-2,5-6,23,25H,3-4,7-8H2,(H2,21,22)
• InChIKey: VVUOUIPXYFIWLE-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 95.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.26
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[9-(6-amino-3-pyridinyl)-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone?

The IUPAC name of 1-[9-(6-amino-3-pyridinyl)-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone (CID 138393372) is 1-[9-(6-amino-3-pyridinyl)-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone.

What is the SMILES notation for 1-[9-(6-amino-3-pyridinyl)-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone?

The canonical SMILES for 1-[9-(6-amino-3-pyridinyl)-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone is Nc1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)CO)CC4)cn1.

What is the InChIKey of 1-[9-(6-amino-3-pyridinyl)-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone?

The InChIKey is VVUOUIPXYFIWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N4O2/c19-12-5-10(9-1-2-14(21)22-6-9)16-11-7-24(15(26)8-25)4-3-13(11)23-18(16)17(12)20/h1-2,5-6,23,25H,3-4,7-8H2,(H2,21,22).

What are the key properties of 1-[9-(6-amino-3-pyridinyl)-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone?

1-[9-(6-amino-3-pyridinyl)-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone has a molecular weight of 391.26 g/mol, XLogP of 3.00, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[9-(6-amino-3-pyridinyl)-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone is sourced from PubChem (CID 138393372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).