1-[(4-nitrophenyl)methyl]indole-3-carbaldehyde

C16H12N2O3 — CID 883381

IUPAC1-[(4-nitrophenyl)methyl]indole-3-carbaldehyde
SMILESO=Cc1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12
InChIInChI=1S/C16H12N2O3/c19-11-13-10-17(16-4-2-1-3-15(13)16)9-12-5-7-14(8-6-12)18(20)21/h1-8,10-11H,9H2
InChIKeyJAWFXXLBXDAJAJ-UHFFFAOYSA-N
MW280.28 g/mol
LogP3.41
Rot. Bonds4

About 1-[(4-nitrophenyl)methyl]indole-3-carbaldehyde

1-[(4-nitrophenyl)methyl]indole-3-carbaldehyde (PubChem CID 883381) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is 1-[(4-nitrophenyl)methyl]indole-3-carbaldehyde.

Molecular Properties

Compound Name1-[(4-nitrophenyl)methyl]indole-3-carbaldehyde
PubChem CID883381
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name1-[(4-nitrophenyl)methyl]indole-3-carbaldehyde
SMILESO=Cc1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12
InChIInChI=1S/C16H12N2O3/c19-11-13-10-17(16-4-2-1-3-15(13)16)9-12-5-7-14(8-6-12)18(20)21/h1-8,10-11H,9H2
InChIKeyJAWFXXLBXDAJAJ-UHFFFAOYSA-N
XLogP3.41
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-chlorophenyl)methyl]indole-3-carbaldehyde
CID 872445
(5Z)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]imidazolidine-2,4-dione
CID 45138065
5-nitro-6-[(E)-2-[1-[(4-nitrophenyl)methyl]indol-3-yl]ethenyl]-1H-pyrimidine-2,4-dione
CID 126331362
4-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,5-dione
CID 67698541
N-[(1-benzylindol-3-yl)methylideneamino]-2-(4-nitrophenyl)acetamide
CID 1049161
1-[(4-nitrophenyl)methyl]-3-[(4-nitrophenyl)methylsulfanyl]indole
CID 23734789
(Z)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 1420794
2-(4-fluorophenyl)-3-[1-[(4-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 2967378
1-[(4-phenylmethoxyphenyl)methyl]indole-3-carbaldehyde
CID 18973550
(1R,2S,6R,7R)-4-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126410600
(5E)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50872226
(5E)-3-(4-chlorophenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]imidazolidine-2,4-dione
CID 126252642

Frequently Asked Questions

What is the IUPAC name of 1-[(4-nitrophenyl)methyl]indole-3-carbaldehyde?
The IUPAC name of 1-[(4-nitrophenyl)methyl]indole-3-carbaldehyde (CID 883381) is 1-[(4-nitrophenyl)methyl]indole-3-carbaldehyde.
What is the SMILES notation for 1-[(4-nitrophenyl)methyl]indole-3-carbaldehyde?
The canonical SMILES for 1-[(4-nitrophenyl)methyl]indole-3-carbaldehyde is O=Cc1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12.
What is the InChIKey of 1-[(4-nitrophenyl)methyl]indole-3-carbaldehyde?
The InChIKey is JAWFXXLBXDAJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3/c19-11-13-10-17(16-4-2-1-3-15(13)16)9-12-5-7-14(8-6-12)18(20)21/h1-8,10-11H,9H2.
What are the key properties of 1-[(4-nitrophenyl)methyl]indole-3-carbaldehyde?
1-[(4-nitrophenyl)methyl]indole-3-carbaldehyde has a molecular weight of 280.28 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-nitrophenyl)methyl]indole-3-carbaldehyde is sourced from PubChem (CID 883381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).