8-nitro-2-(oxan-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole

C16H19N3O3 — CID 59315989

IUPAC8-nitro-2-(oxan-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESO=[N+]([O-])c1ccc2[nH]c3c(c2c1)CN(C1CCOCC1)CC3
InChIInChI=1S/C16H19N3O3/c20-19(21)12-1-2-15-13(9-12)14-10-18(6-3-16(14)17-15)11-4-7-22-8-5-11/h1-2,9,11,17H,3-8,10H2
InChIKeyNBWGHUYEULJTPS-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.61
Rot. Bonds2

About 8-nitro-2-(oxan-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole

8-nitro-2-(oxan-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole (PubChem CID 59315989) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 8-nitro-2-(oxan-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole.

Molecular Properties

Compound Name8-nitro-2-(oxan-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole
PubChem CID59315989
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name8-nitro-2-(oxan-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESO=[N+]([O-])c1ccc2[nH]c3c(c2c1)CN(C1CCOCC1)CC3
InChIInChI=1S/C16H19N3O3/c20-19(21)12-1-2-15-13(9-12)14-10-18(6-3-16(14)17-15)11-4-7-22-8-5-11/h1-2,9,11,17H,3-8,10H2
InChIKeyNBWGHUYEULJTPS-UHFFFAOYSA-N
XLogP2.61
TPSA71.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 8-nitro-2-(oxan-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The IUPAC name of 8-nitro-2-(oxan-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole (CID 59315989) is 8-nitro-2-(oxan-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole.
What is the SMILES notation for 8-nitro-2-(oxan-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The canonical SMILES for 8-nitro-2-(oxan-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole is O=[N+]([O-])c1ccc2[nH]c3c(c2c1)CN(C1CCOCC1)CC3.
What is the InChIKey of 8-nitro-2-(oxan-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The InChIKey is NBWGHUYEULJTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c20-19(21)12-1-2-15-13(9-12)14-10-18(6-3-16(14)17-15)11-4-7-22-8-5-11/h1-2,9,11,17H,3-8,10H2.
What are the key properties of 8-nitro-2-(oxan-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole?
8-nitro-2-(oxan-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole has a molecular weight of 301.35 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitro-2-(oxan-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole is sourced from PubChem (CID 59315989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).