(E)-3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-(2-nitrophenyl)prop-2-en-1-one

C27H21N3O5 — CID 22222542

IUPAC(E)-3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-(2-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/N1CCc2c([nH]c3ccccc23)C1c1ccc2c(c1)OCO2)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C27H21N3O5/c31-23(20-6-2-4-8-22(20)30(32)33)12-14-29-13-11-19-18-5-1-3-7-21(18)28-26(19)27(29)17-9-10-24-25(15-17)35-16-34-24/h1-10,12,14-15,27-28H,11,13,16H2/b14-12+
InChIKeyPCCBKYYKDJNKFN-WYMLVPIESA-N
MW467.48 g/mol
LogP5.15
Rot. Bonds5

About (E)-3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-(2-nitrophenyl)prop-2-en-1-one

(E)-3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-(2-nitrophenyl)prop-2-en-1-one (PubChem CID 22222542) has the molecular formula C27H21N3O5 and a molecular weight of 467.48 g/mol. Its IUPAC name is (E)-3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-(2-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-(2-nitrophenyl)prop-2-en-1-one
PubChem CID22222542
Molecular FormulaC27H21N3O5
Molecular Weight467.48 g/mol
Exact Mass467.15
IUPAC Name(E)-3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-(2-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/N1CCc2c([nH]c3ccccc23)C1c1ccc2c(c1)OCO2)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C27H21N3O5/c31-23(20-6-2-4-8-22(20)30(32)33)12-14-29-13-11-19-18-5-1-3-7-21(18)28-26(19)27(29)17-9-10-24-25(15-17)35-16-34-24/h1-10,12,14-15,27-28H,11,13,16H2/b14-12+
InChIKeyPCCBKYYKDJNKFN-WYMLVPIESA-N
XLogP5.15
TPSA97.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.48
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-(2-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-(2-nitrophenyl)prop-2-en-1-one (CID 22222542) is (E)-3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-(2-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-(2-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-(2-nitrophenyl)prop-2-en-1-one is O=C(/C=C/N1CCc2c([nH]c3ccccc23)C1c1ccc2c(c1)OCO2)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (E)-3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-(2-nitrophenyl)prop-2-en-1-one?
The InChIKey is PCCBKYYKDJNKFN-WYMLVPIESA-N. The full InChI is InChI=1S/C27H21N3O5/c31-23(20-6-2-4-8-22(20)30(32)33)12-14-29-13-11-19-18-5-1-3-7-21(18)28-26(19)27(29)17-9-10-24-25(15-17)35-16-34-24/h1-10,12,14-15,27-28H,11,13,16H2/b14-12+.
What are the key properties of (E)-3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-(2-nitrophenyl)prop-2-en-1-one?
(E)-3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-(2-nitrophenyl)prop-2-en-1-one has a molecular weight of 467.48 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-(2-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 22222542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).