2-ethyl-1-[1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]hexan-1-one

C25H29N3O3 — CID 59684289

IUPAC2-ethyl-1-[1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]hexan-1-one
SMILESCCCCC(CC)C(=O)N1CCc2c([nH]c3ccccc23)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H29N3O3/c1-3-5-8-17(4-2)25(29)27-16-15-21-20-9-6-7-10-22(20)26-23(21)24(27)18-11-13-19(14-12-18)28(30)31/h6-7,9-14,17,24,26H,3-5,8,15-16H2,1-2H3
InChIKeyOOTOOUSGFHWALJ-UHFFFAOYSA-N
MW419.53 g/mol
LogP5.77
Rot. Bonds7

About 2-ethyl-1-[1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]hexan-1-one

2-ethyl-1-[1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]hexan-1-one (PubChem CID 59684289) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 2-ethyl-1-[1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]hexan-1-one.

Molecular Properties

Compound Name2-ethyl-1-[1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]hexan-1-one
PubChem CID59684289
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name2-ethyl-1-[1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]hexan-1-one
SMILESCCCCC(CC)C(=O)N1CCc2c([nH]c3ccccc23)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H29N3O3/c1-3-5-8-17(4-2)25(29)27-16-15-21-20-9-6-7-10-22(20)26-23(21)24(27)18-11-13-19(14-12-18)28(30)31/h6-7,9-14,17,24,26H,3-5,8,15-16H2,1-2H3
InChIKeyOOTOOUSGFHWALJ-UHFFFAOYSA-N
XLogP5.77
TPSA79.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 55.77
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 2-ethyl-1-[1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]hexan-1-one?
The IUPAC name of 2-ethyl-1-[1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]hexan-1-one (CID 59684289) is 2-ethyl-1-[1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]hexan-1-one.
What is the SMILES notation for 2-ethyl-1-[1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]hexan-1-one?
The canonical SMILES for 2-ethyl-1-[1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]hexan-1-one is CCCCC(CC)C(=O)N1CCc2c([nH]c3ccccc23)C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-ethyl-1-[1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]hexan-1-one?
The InChIKey is OOTOOUSGFHWALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-3-5-8-17(4-2)25(29)27-16-15-21-20-9-6-7-10-22(20)26-23(21)24(27)18-11-13-19(14-12-18)28(30)31/h6-7,9-14,17,24,26H,3-5,8,15-16H2,1-2H3.
What are the key properties of 2-ethyl-1-[1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]hexan-1-one?
2-ethyl-1-[1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]hexan-1-one has a molecular weight of 419.53 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]hexan-1-one is sourced from PubChem (CID 59684289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).