N-(3-nitrophenyl)-2-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)acetamide

C25H22N4O3 — CID 162645343

IUPACN-(3-nitrophenyl)-2-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)acetamide
SMILESO=C(CN1CCc2c([nH]c3ccccc23)C1c1ccccc1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H22N4O3/c30-23(26-18-9-6-10-19(15-18)29(31)32)16-28-14-13-21-20-11-4-5-12-22(20)27-24(21)25(28)17-7-2-1-3-8-17/h1-12,15,25,27H,13-14,16H2,(H,26,30)
InChIKeyKRSDCGWQDZATLP-UHFFFAOYSA-N
MW426.48 g/mol
LogP4.66
Rot. Bonds5

About N-(3-nitrophenyl)-2-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)acetamide

N-(3-nitrophenyl)-2-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)acetamide (PubChem CID 162645343) has the molecular formula C25H22N4O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is N-(3-nitrophenyl)-2-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)acetamide.

Molecular Properties

Compound NameN-(3-nitrophenyl)-2-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)acetamide
PubChem CID162645343
Molecular FormulaC25H22N4O3
Molecular Weight426.48 g/mol
Exact Mass426.17
IUPAC NameN-(3-nitrophenyl)-2-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)acetamide
SMILESO=C(CN1CCc2c([nH]c3ccccc23)C1c1ccccc1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H22N4O3/c30-23(26-18-9-6-10-19(15-18)29(31)32)16-28-14-13-21-20-11-4-5-12-22(20)27-24(21)25(28)17-7-2-1-3-8-17/h1-12,15,25,27H,13-14,16H2,(H,26,30)
InChIKeyKRSDCGWQDZATLP-UHFFFAOYSA-N
XLogP4.66
TPSA91.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 54.66
H-Bond Donors ≤ 52
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 N-(3-nitrophenyl)-2-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)acetamide?
The IUPAC name of N-(3-nitrophenyl)-2-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)acetamide (CID 162645343) is N-(3-nitrophenyl)-2-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)acetamide.
What is the SMILES notation for N-(3-nitrophenyl)-2-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)acetamide?
The canonical SMILES for N-(3-nitrophenyl)-2-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)acetamide is O=C(CN1CCc2c([nH]c3ccccc23)C1c1ccccc1)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(3-nitrophenyl)-2-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)acetamide?
The InChIKey is KRSDCGWQDZATLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3/c30-23(26-18-9-6-10-19(15-18)29(31)32)16-28-14-13-21-20-11-4-5-12-22(20)27-24(21)25(28)17-7-2-1-3-8-17/h1-12,15,25,27H,13-14,16H2,(H,26,30).
What are the key properties of N-(3-nitrophenyl)-2-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)acetamide?
N-(3-nitrophenyl)-2-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)acetamide has a molecular weight of 426.48 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)-2-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)acetamide is sourced from PubChem (CID 162645343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).