(E)-1-[1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one

C26H21N3O3 — CID 66993871

IUPAC(E)-1-[1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CCc2c([nH]c3ccccc23)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H21N3O3/c30-24(15-10-18-6-2-1-3-7-18)28-17-16-22-21-8-4-5-9-23(21)27-25(22)26(28)19-11-13-20(14-12-19)29(31)32/h1-15,26-27H,16-17H2/b15-10+
InChIKeyHCHBNIPSFNEKKI-XNTDXEJSSA-N
MW423.47 g/mol
LogP5.26
Rot. Bonds4

About (E)-1-[1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one

(E)-1-[1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one (PubChem CID 66993871) has the molecular formula C26H21N3O3 and a molecular weight of 423.47 g/mol. Its IUPAC name is (E)-1-[1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one
PubChem CID66993871
Molecular FormulaC26H21N3O3
Molecular Weight423.47 g/mol
Exact Mass423.16
IUPAC Name(E)-1-[1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CCc2c([nH]c3ccccc23)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H21N3O3/c30-24(15-10-18-6-2-1-3-7-18)28-17-16-22-21-8-4-5-9-23(21)27-25(22)26(28)19-11-13-20(14-12-19)29(31)32/h1-15,26-27H,16-17H2/b15-10+
InChIKeyHCHBNIPSFNEKKI-XNTDXEJSSA-N
XLogP5.26
TPSA79.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.47
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 (E)-1-[1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one (CID 66993871) is (E)-1-[1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one is O=C(/C=C/c1ccccc1)N1CCc2c([nH]c3ccccc23)C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-1-[1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one?
The InChIKey is HCHBNIPSFNEKKI-XNTDXEJSSA-N. The full InChI is InChI=1S/C26H21N3O3/c30-24(15-10-18-6-2-1-3-7-18)28-17-16-22-21-8-4-5-9-23(21)27-25(22)26(28)19-11-13-20(14-12-19)29(31)32/h1-15,26-27H,16-17H2/b15-10+.
What are the key properties of (E)-1-[1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one?
(E)-1-[1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one has a molecular weight of 423.47 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 66993871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).