3-(3-benzyl-2-oxo-1H-indol-3-yl)-3-(4-nitrophenyl)propanal

C24H20N2O4 — CID 101485512

IUPAC3-(3-benzyl-2-oxo-1H-indol-3-yl)-3-(4-nitrophenyl)propanal
SMILESO=CCC(c1ccc([N+](=O)[O-])cc1)C1(Cc2ccccc2)C(=O)Nc2ccccc21
InChIInChI=1S/C24H20N2O4/c27-15-14-20(18-10-12-19(13-11-18)26(29)30)24(16-17-6-2-1-3-7-17)21-8-4-5-9-22(21)25-23(24)28/h1-13,15,20H,14,16H2,(H,25,28)
InChIKeyYYFNHSGNUVTFNJ-UHFFFAOYSA-N
MW400.43 g/mol
LogP4.40
Rot. Bonds7

About 3-(3-benzyl-2-oxo-1H-indol-3-yl)-3-(4-nitrophenyl)propanal

3-(3-benzyl-2-oxo-1H-indol-3-yl)-3-(4-nitrophenyl)propanal (PubChem CID 101485512) has the molecular formula C24H20N2O4 and a molecular weight of 400.43 g/mol. Its IUPAC name is 3-(3-benzyl-2-oxo-1H-indol-3-yl)-3-(4-nitrophenyl)propanal.

Molecular Properties

Compound Name3-(3-benzyl-2-oxo-1H-indol-3-yl)-3-(4-nitrophenyl)propanal
PubChem CID101485512
Molecular FormulaC24H20N2O4
Molecular Weight400.43 g/mol
Exact Mass400.14
IUPAC Name3-(3-benzyl-2-oxo-1H-indol-3-yl)-3-(4-nitrophenyl)propanal
SMILESO=CCC(c1ccc([N+](=O)[O-])cc1)C1(Cc2ccccc2)C(=O)Nc2ccccc21
InChIInChI=1S/C24H20N2O4/c27-15-14-20(18-10-12-19(13-11-18)26(29)30)24(16-17-6-2-1-3-7-17)21-8-4-5-9-22(21)25-23(24)28/h1-13,15,20H,14,16H2,(H,25,28)
InChIKeyYYFNHSGNUVTFNJ-UHFFFAOYSA-N
XLogP4.40
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 54.40
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

(3R)-3-chloro-3-[(1S)-2-nitro-1-(4-nitrophenyl)ethyl]-1H-indol-2-one
CID 142723581
5-nitro-3-propan-2-yl-3-propyl-1H-indol-2-one
CID 106702245
(3R)-3-hydroxy-3-(4-nitrophenyl)propanal
CID 154717001
(3R)-3-benzyl-3-hydroxy-1H-indol-2-one
CID 139192718
(1S)-N-benzyl-1-(4-nitrophenyl)prop-2-en-1-amine
CID 102210440
(3R)-3-benzylsulfanyl-3-[(1S)-1-naphthalen-2-yl-2-nitroethyl]-1H-indol-2-one
CID 102104922
N-benzyl-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine
CID 23507092
3-ethyl-3-propan-2-yl-1H-indol-2-one
CID 45094674
1-nitro-4-(1-phenylmethoxybut-3-en-2-yl)benzene
CID 11623341
1-(4-nitrophenyl)-3-phenylpropan-1-ol
CID 155543661
(2S)-3-acetyl-5-[(4-nitrophenyl)methyl]spiro[1,3,4-oxadiazole-2,3'-1H-indole]-2'-one
CID 7348383
1-nitro-4-(1-phenylethyl)benzene
CID 11790935

Frequently Asked Questions

What is the IUPAC name of 3-(3-benzyl-2-oxo-1H-indol-3-yl)-3-(4-nitrophenyl)propanal?
The IUPAC name of 3-(3-benzyl-2-oxo-1H-indol-3-yl)-3-(4-nitrophenyl)propanal (CID 101485512) is 3-(3-benzyl-2-oxo-1H-indol-3-yl)-3-(4-nitrophenyl)propanal.
What is the SMILES notation for 3-(3-benzyl-2-oxo-1H-indol-3-yl)-3-(4-nitrophenyl)propanal?
The canonical SMILES for 3-(3-benzyl-2-oxo-1H-indol-3-yl)-3-(4-nitrophenyl)propanal is O=CCC(c1ccc([N+](=O)[O-])cc1)C1(Cc2ccccc2)C(=O)Nc2ccccc21.
What is the InChIKey of 3-(3-benzyl-2-oxo-1H-indol-3-yl)-3-(4-nitrophenyl)propanal?
The InChIKey is YYFNHSGNUVTFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4/c27-15-14-20(18-10-12-19(13-11-18)26(29)30)24(16-17-6-2-1-3-7-17)21-8-4-5-9-22(21)25-23(24)28/h1-13,15,20H,14,16H2,(H,25,28).
What are the key properties of 3-(3-benzyl-2-oxo-1H-indol-3-yl)-3-(4-nitrophenyl)propanal?
3-(3-benzyl-2-oxo-1H-indol-3-yl)-3-(4-nitrophenyl)propanal has a molecular weight of 400.43 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-benzyl-2-oxo-1H-indol-3-yl)-3-(4-nitrophenyl)propanal is sourced from PubChem (CID 101485512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).