1-(4-bromo-3-nitrophenyl)-2-[[3-(9H-carbazol-2-yloxy)-1-phenylpropyl]amino]ethanone

C29H24BrN3O4 — CID 70033407

IUPAC1-(4-bromo-3-nitrophenyl)-2-[[3-(9H-carbazol-2-yloxy)-1-phenylpropyl]amino]ethanone
SMILESO=C(CNC(CCOc1ccc2c(c1)[nH]c1ccccc12)c1ccccc1)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C29H24BrN3O4/c30-24-13-10-20(16-28(24)33(35)36)29(34)18-31-25(19-6-2-1-3-7-19)14-15-37-21-11-12-23-22-8-4-5-9-26(22)32-27(23)17-21/h1-13,16-17,25,31-32H,14-15,18H2
InChIKeyWRDYLOYOYOOFSQ-UHFFFAOYSA-N
MW558.43 g/mol
LogP6.97
Rot. Bonds10

About 1-(4-bromo-3-nitrophenyl)-2-[[3-(9H-carbazol-2-yloxy)-1-phenylpropyl]amino]ethanone

1-(4-bromo-3-nitrophenyl)-2-[[3-(9H-carbazol-2-yloxy)-1-phenylpropyl]amino]ethanone (PubChem CID 70033407) has the molecular formula C29H24BrN3O4 and a molecular weight of 558.43 g/mol. Its IUPAC name is 1-(4-bromo-3-nitrophenyl)-2-[[3-(9H-carbazol-2-yloxy)-1-phenylpropyl]amino]ethanone.

Molecular Properties

Compound Name1-(4-bromo-3-nitrophenyl)-2-[[3-(9H-carbazol-2-yloxy)-1-phenylpropyl]amino]ethanone
PubChem CID70033407
Molecular FormulaC29H24BrN3O4
Molecular Weight558.43 g/mol
Exact Mass557.10
IUPAC Name1-(4-bromo-3-nitrophenyl)-2-[[3-(9H-carbazol-2-yloxy)-1-phenylpropyl]amino]ethanone
SMILESO=C(CNC(CCOc1ccc2c(c1)[nH]c1ccccc12)c1ccccc1)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C29H24BrN3O4/c30-24-13-10-20(16-28(24)33(35)36)29(34)18-31-25(19-6-2-1-3-7-19)14-15-37-21-11-12-23-22-8-4-5-9-26(22)32-27(23)17-21/h1-13,16-17,25,31-32H,14-15,18H2
InChIKeyWRDYLOYOYOOFSQ-UHFFFAOYSA-N
XLogP6.97
TPSA97.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.43
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(4-bromo-3-nitrophenyl)-2-[[3-(9H-carbazol-2-yloxy)-1-phenylpropyl]amino]ethanone?
The IUPAC name of 1-(4-bromo-3-nitrophenyl)-2-[[3-(9H-carbazol-2-yloxy)-1-phenylpropyl]amino]ethanone (CID 70033407) is 1-(4-bromo-3-nitrophenyl)-2-[[3-(9H-carbazol-2-yloxy)-1-phenylpropyl]amino]ethanone.
What is the SMILES notation for 1-(4-bromo-3-nitrophenyl)-2-[[3-(9H-carbazol-2-yloxy)-1-phenylpropyl]amino]ethanone?
The canonical SMILES for 1-(4-bromo-3-nitrophenyl)-2-[[3-(9H-carbazol-2-yloxy)-1-phenylpropyl]amino]ethanone is O=C(CNC(CCOc1ccc2c(c1)[nH]c1ccccc12)c1ccccc1)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-bromo-3-nitrophenyl)-2-[[3-(9H-carbazol-2-yloxy)-1-phenylpropyl]amino]ethanone?
The InChIKey is WRDYLOYOYOOFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24BrN3O4/c30-24-13-10-20(16-28(24)33(35)36)29(34)18-31-25(19-6-2-1-3-7-19)14-15-37-21-11-12-23-22-8-4-5-9-26(22)32-27(23)17-21/h1-13,16-17,25,31-32H,14-15,18H2.
What are the key properties of 1-(4-bromo-3-nitrophenyl)-2-[[3-(9H-carbazol-2-yloxy)-1-phenylpropyl]amino]ethanone?
1-(4-bromo-3-nitrophenyl)-2-[[3-(9H-carbazol-2-yloxy)-1-phenylpropyl]amino]ethanone has a molecular weight of 558.43 g/mol, XLogP of 6.97, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-nitrophenyl)-2-[[3-(9H-carbazol-2-yloxy)-1-phenylpropyl]amino]ethanone is sourced from PubChem (CID 70033407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).