1-[1-(2,3-dihydro-1-benzofuran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one

C28H23N3O4 — CID 54342818

IUPAC1-[1-(2,3-dihydro-1-benzofuran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)N1CCc2c([nH]c3ccccc23)C1C1Cc2ccccc2O1
InChIInChI=1S/C28H23N3O4/c32-26(13-12-18-6-5-8-20(16-18)31(33)34)30-15-14-22-21-9-2-3-10-23(21)29-27(22)28(30)25-17-19-7-1-4-11-24(19)35-25/h1-13,16,25,28-29H,14-15,17H2
InChIKeyUAEPAJHHLAIXPL-UHFFFAOYSA-N
MW465.51 g/mol
LogP5.22
Rot. Bonds4

About 1-[1-(2,3-dihydro-1-benzofuran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one

1-[1-(2,3-dihydro-1-benzofuran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 54342818) has the molecular formula C28H23N3O4 and a molecular weight of 465.51 g/mol. Its IUPAC name is 1-[1-(2,3-dihydro-1-benzofuran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[1-(2,3-dihydro-1-benzofuran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one
PubChem CID54342818
Molecular FormulaC28H23N3O4
Molecular Weight465.51 g/mol
Exact Mass465.17
IUPAC Name1-[1-(2,3-dihydro-1-benzofuran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)N1CCc2c([nH]c3ccccc23)C1C1Cc2ccccc2O1
InChIInChI=1S/C28H23N3O4/c32-26(13-12-18-6-5-8-20(16-18)31(33)34)30-15-14-22-21-9-2-3-10-23(21)29-27(22)28(30)25-17-19-7-1-4-11-24(19)35-25/h1-13,16,25,28-29H,14-15,17H2
InChIKeyUAEPAJHHLAIXPL-UHFFFAOYSA-N
XLogP5.22
TPSA88.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.51
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-[1-(2,3-dihydro-1-benzofuran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of 1-[1-(2,3-dihydro-1-benzofuran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one (CID 54342818) is 1-[1-(2,3-dihydro-1-benzofuran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[1-(2,3-dihydro-1-benzofuran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for 1-[1-(2,3-dihydro-1-benzofuran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one is O=C(C=Cc1cccc([N+](=O)[O-])c1)N1CCc2c([nH]c3ccccc23)C1C1Cc2ccccc2O1.
What is the InChIKey of 1-[1-(2,3-dihydro-1-benzofuran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
The InChIKey is UAEPAJHHLAIXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O4/c32-26(13-12-18-6-5-8-20(16-18)31(33)34)30-15-14-22-21-9-2-3-10-23(21)29-27(22)28(30)25-17-19-7-1-4-11-24(19)35-25/h1-13,16,25,28-29H,14-15,17H2.
What are the key properties of 1-[1-(2,3-dihydro-1-benzofuran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
1-[1-(2,3-dihydro-1-benzofuran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one has a molecular weight of 465.51 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3-dihydro-1-benzofuran-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 54342818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).