2-[2-(4-nitrophenyl)-2-oxoethyl]-1H-indole-3-carbaldehyde

C17H12N2O4 — CID 135086486

IUPAC2-[2-(4-nitrophenyl)-2-oxoethyl]-1H-indole-3-carbaldehyde
SMILESO=Cc1c(CC(=O)c2ccc([N+](=O)[O-])cc2)[nH]c2ccccc12
InChIInChI=1S/C17H12N2O4/c20-10-14-13-3-1-2-4-15(13)18-16(14)9-17(21)11-5-7-12(8-6-11)19(22)23/h1-8,10,18H,9H2
InChIKeyHQDIMDWTPFZLOA-UHFFFAOYSA-N
MW308.29 g/mol
LogP3.31
Rot. Bonds5

About 2-[2-(4-nitrophenyl)-2-oxoethyl]-1H-indole-3-carbaldehyde

2-[2-(4-nitrophenyl)-2-oxoethyl]-1H-indole-3-carbaldehyde (PubChem CID 135086486) has the molecular formula C17H12N2O4 and a molecular weight of 308.29 g/mol. Its IUPAC name is 2-[2-(4-nitrophenyl)-2-oxoethyl]-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name2-[2-(4-nitrophenyl)-2-oxoethyl]-1H-indole-3-carbaldehyde
PubChem CID135086486
Molecular FormulaC17H12N2O4
Molecular Weight308.29 g/mol
Exact Mass308.08
IUPAC Name2-[2-(4-nitrophenyl)-2-oxoethyl]-1H-indole-3-carbaldehyde
SMILESO=Cc1c(CC(=O)c2ccc([N+](=O)[O-])cc2)[nH]c2ccccc12
InChIInChI=1S/C17H12N2O4/c20-10-14-13-3-1-2-4-15(13)18-16(14)9-17(21)11-5-7-12(8-6-11)19(22)23/h1-8,10,18H,9H2
InChIKeyHQDIMDWTPFZLOA-UHFFFAOYSA-N
XLogP3.31
TPSA93.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 53.31
H-Bond Donors ≤ 51
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

2-(3-formyl-1H-indol-2-yl)acetic acid
CID 14636516
2-(1H-benzimidazol-2-yl)-1-(4-nitrophenyl)ethanone
CID 3749366
1-(4-nitrophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone
CID 6402907
1-(4-fluorophenyl)-2-(4-nitrophenyl)ethanone
CID 23372647
1-(4-nitrophenyl)-2-[4-[4-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]phenyl]ethanone
CID 159718467
[2-(4-nitrophenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 16645384
2-(4-nitrophenyl)sulfonyl-1-phenylethanone
CID 11088058
2-(2-methoxyphenyl)-1-(4-nitrophenyl)ethanone
CID 61079159
1-(4-nitrophenyl)but-3-en-1-one
CID 11735654
2-methyl-1-[2-(4-nitrophenyl)acetyl]indole-3-carbaldehyde
CID 91690377
2-(4-methylphenyl)-1-(4-nitrophenyl)ethanone
CID 61077720
1-(4-nitrophenyl)-2-pyridin-4-ylethanone
CID 14291559

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-nitrophenyl)-2-oxoethyl]-1H-indole-3-carbaldehyde?
The IUPAC name of 2-[2-(4-nitrophenyl)-2-oxoethyl]-1H-indole-3-carbaldehyde (CID 135086486) is 2-[2-(4-nitrophenyl)-2-oxoethyl]-1H-indole-3-carbaldehyde.
What is the SMILES notation for 2-[2-(4-nitrophenyl)-2-oxoethyl]-1H-indole-3-carbaldehyde?
The canonical SMILES for 2-[2-(4-nitrophenyl)-2-oxoethyl]-1H-indole-3-carbaldehyde is O=Cc1c(CC(=O)c2ccc([N+](=O)[O-])cc2)[nH]c2ccccc12.
What is the InChIKey of 2-[2-(4-nitrophenyl)-2-oxoethyl]-1H-indole-3-carbaldehyde?
The InChIKey is HQDIMDWTPFZLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O4/c20-10-14-13-3-1-2-4-15(13)18-16(14)9-17(21)11-5-7-12(8-6-11)19(22)23/h1-8,10,18H,9H2.
What are the key properties of 2-[2-(4-nitrophenyl)-2-oxoethyl]-1H-indole-3-carbaldehyde?
2-[2-(4-nitrophenyl)-2-oxoethyl]-1H-indole-3-carbaldehyde has a molecular weight of 308.29 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-nitrophenyl)-2-oxoethyl]-1H-indole-3-carbaldehyde is sourced from PubChem (CID 135086486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).