2-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-6-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole

C27H26FN7O4 — CID 3807837

About 2-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-6-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole

2-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-6-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole (PubChem CID 3807837) has the molecular formula C27H26FN7O4 and a molecular weight of 531.55 g/mol. Its IUPAC name is 2-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-6-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole.

Molecular Properties

• Compound Name: 2-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-6-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole
• PubChem CID: 3807837
• Molecular Formula: C27H26FN7O4
• Molecular Weight: 531.55 g/mol
• Exact Mass: 531.20
• IUPAC Name: 2-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-6-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole
• SMILES: O=[N+]([O-])c1c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)ncnc1N1CCc2[nH]c3c(F)cccc3c2C1
• InChI: InChI=1S/C27H26FN7O4/c28-20-3-1-2-18-19-14-34(7-6-21(19)31-24(18)20)27-25(35(36)37)26(29-15-30-27)33-10-8-32(9-11-33)13-17-4-5-22-23(12-17)39-16-38-22/h1-5,12,15,31H,6-11,13-14,16H2
• InChIKey: QKTUVOQTBIKHHO-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 112.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.55
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-6-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole?

The IUPAC name of 2-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-6-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole (CID 3807837) is 2-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-6-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole.

What is the SMILES notation for 2-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-6-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole?

The canonical SMILES for 2-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-6-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole is O=[N+]([O-])c1c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)ncnc1N1CCc2[nH]c3c(F)cccc3c2C1.

What is the InChIKey of 2-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-6-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole?

The InChIKey is QKTUVOQTBIKHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN7O4/c28-20-3-1-2-18-19-14-34(7-6-21(19)31-24(18)20)27-25(35(36)37)26(29-15-30-27)33-10-8-32(9-11-33)13-17-4-5-22-23(12-17)39-16-38-22/h1-5,12,15,31H,6-11,13-14,16H2.

What are the key properties of 2-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-6-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole?

2-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-6-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole has a molecular weight of 531.55 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-6-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indole is sourced from PubChem (CID 3807837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).