1-[2-(4-nitrophenoxy)acetyl]indole-3-carbaldehyde

C17H12N2O5 — CID 99971310

IUPAC1-[2-(4-nitrophenoxy)acetyl]indole-3-carbaldehyde
SMILESO=Cc1cn(C(=O)COc2ccc([N+](=O)[O-])cc2)c2ccccc12
InChIInChI=1S/C17H12N2O5/c20-10-12-9-18(16-4-2-1-3-15(12)16)17(21)11-24-14-7-5-13(6-8-14)19(22)23/h1-10H,11H2
InChIKeyJYDRYOXXBSIWSR-UHFFFAOYSA-N
MW324.29 g/mol
LogP3.08
Rot. Bonds5

About 1-[2-(4-nitrophenoxy)acetyl]indole-3-carbaldehyde

1-[2-(4-nitrophenoxy)acetyl]indole-3-carbaldehyde (PubChem CID 99971310) has the molecular formula C17H12N2O5 and a molecular weight of 324.29 g/mol. Its IUPAC name is 1-[2-(4-nitrophenoxy)acetyl]indole-3-carbaldehyde.

Molecular Properties

Compound Name1-[2-(4-nitrophenoxy)acetyl]indole-3-carbaldehyde
PubChem CID99971310
Molecular FormulaC17H12N2O5
Molecular Weight324.29 g/mol
Exact Mass324.07
IUPAC Name1-[2-(4-nitrophenoxy)acetyl]indole-3-carbaldehyde
SMILESO=Cc1cn(C(=O)COc2ccc([N+](=O)[O-])cc2)c2ccccc12
InChIInChI=1S/C17H12N2O5/c20-10-12-9-18(16-4-2-1-3-15(12)16)17(21)11-24-14-7-5-13(6-8-14)19(22)23/h1-10H,11H2
InChIKeyJYDRYOXXBSIWSR-UHFFFAOYSA-N
XLogP3.08
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(4-nitrophenyl)methyl]indole-3-carbaldehyde
CID 883381
2-methyl-1-[2-(4-nitrophenoxy)acetyl]indole-3-carbohydrazide
CID 99971144
2-methyl-1-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-2-phenylpropan-1-one
CID 36561188
methyl 1-(2-phenoxyacetyl)indole-3-carboxylate
CID 4039555
methyl 1-[2-(4-bromophenoxy)acetyl]indole-3-carboxylate
CID 1370349
2-(3-formylindol-1-yl)acetate
CID 3544186
1-[4-[2-(2-hydroxyphenoxy)acetyl]piperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 4739756
1-(4-nitrophenoxy)-3-phenylpropan-2-one
CID 61031518
methyl 1-[(2R)-2-(4-nitrophenyl)propanoyl]indole-3-carboxylate
CID 1314031
1-[2-(4-propan-2-ylphenoxy)acetyl]indole-3-carboxylic acid
CID 99965336
2-(4-nitrophenoxy)-N-phenylacetamide
CID 923397
tert-butyl 3-formylindole-1-carboxylate
CID 2764519

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-nitrophenoxy)acetyl]indole-3-carbaldehyde?
The IUPAC name of 1-[2-(4-nitrophenoxy)acetyl]indole-3-carbaldehyde (CID 99971310) is 1-[2-(4-nitrophenoxy)acetyl]indole-3-carbaldehyde.
What is the SMILES notation for 1-[2-(4-nitrophenoxy)acetyl]indole-3-carbaldehyde?
The canonical SMILES for 1-[2-(4-nitrophenoxy)acetyl]indole-3-carbaldehyde is O=Cc1cn(C(=O)COc2ccc([N+](=O)[O-])cc2)c2ccccc12.
What is the InChIKey of 1-[2-(4-nitrophenoxy)acetyl]indole-3-carbaldehyde?
The InChIKey is JYDRYOXXBSIWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O5/c20-10-12-9-18(16-4-2-1-3-15(12)16)17(21)11-24-14-7-5-13(6-8-14)19(22)23/h1-10H,11H2.
What are the key properties of 1-[2-(4-nitrophenoxy)acetyl]indole-3-carbaldehyde?
1-[2-(4-nitrophenoxy)acetyl]indole-3-carbaldehyde has a molecular weight of 324.29 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-nitrophenoxy)acetyl]indole-3-carbaldehyde is sourced from PubChem (CID 99971310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).