6-nitro-2-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C14H17N3O2 — CID 68823981

IUPAC6-nitro-2-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCC(C)N1CCc2c([nH]c3ccc([N+](=O)[O-])cc23)C1
InChIInChI=1S/C14H17N3O2/c1-9(2)16-6-5-11-12-7-10(17(18)19)3-4-13(12)15-14(11)8-16/h3-4,7,9,15H,5-6,8H2,1-2H3
InChIKeyUPUKFYZENXLQJJ-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.84
Rot. Bonds2

About 6-nitro-2-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole

6-nitro-2-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 68823981) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 6-nitro-2-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name6-nitro-2-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID68823981
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name6-nitro-2-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCC(C)N1CCc2c([nH]c3ccc([N+](=O)[O-])cc23)C1
InChIInChI=1S/C14H17N3O2/c1-9(2)16-6-5-11-12-7-10(17(18)19)3-4-13(12)15-14(11)8-16/h3-4,7,9,15H,5-6,8H2,1-2H3
InChIKeyUPUKFYZENXLQJJ-UHFFFAOYSA-N
XLogP2.84
TPSA62.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 6-nitro-2-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 6-nitro-2-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 68823981) is 6-nitro-2-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 6-nitro-2-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 6-nitro-2-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole is CC(C)N1CCc2c([nH]c3ccc([N+](=O)[O-])cc23)C1.
What is the InChIKey of 6-nitro-2-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is UPUKFYZENXLQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-9(2)16-6-5-11-12-7-10(17(18)19)3-4-13(12)15-14(11)8-16/h3-4,7,9,15H,5-6,8H2,1-2H3.
What are the key properties of 6-nitro-2-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
6-nitro-2-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 259.31 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 68823981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).