N-[(1-benzylindol-3-yl)methylideneamino]-2-(4-nitrophenyl)acetamide

C24H20N4O3 — CID 1049161

IUPACN-[(1-benzylindol-3-yl)methylideneamino]-2-(4-nitrophenyl)acetamide
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)NN=Cc1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C24H20N4O3/c29-24(14-18-10-12-21(13-11-18)28(30)31)26-25-15-20-17-27(16-19-6-2-1-3-7-19)23-9-5-4-8-22(20)23/h1-13,15,17H,14,16H2,(H,26,29)
InChIKeyQITJKTSZCMVJNQ-UHFFFAOYSA-N
MW412.45 g/mol
LogP4.29
Rot. Bonds7

About N-[(1-benzylindol-3-yl)methylideneamino]-2-(4-nitrophenyl)acetamide

N-[(1-benzylindol-3-yl)methylideneamino]-2-(4-nitrophenyl)acetamide (PubChem CID 1049161) has the molecular formula C24H20N4O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is N-[(1-benzylindol-3-yl)methylideneamino]-2-(4-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[(1-benzylindol-3-yl)methylideneamino]-2-(4-nitrophenyl)acetamide
PubChem CID1049161
Molecular FormulaC24H20N4O3
Molecular Weight412.45 g/mol
Exact Mass412.15
IUPAC NameN-[(1-benzylindol-3-yl)methylideneamino]-2-(4-nitrophenyl)acetamide
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)NN=Cc1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C24H20N4O3/c29-24(14-18-10-12-21(13-11-18)28(30)31)26-25-15-20-17-27(16-19-6-2-1-3-7-19)23-9-5-4-8-22(20)23/h1-13,15,17H,14,16H2,(H,26,29)
InChIKeyQITJKTSZCMVJNQ-UHFFFAOYSA-N
XLogP4.29
TPSA89.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-(4-bromophenyl)-N-[(Z)-[1-[(4-bromophenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 98050723
N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 126150640
2-(2-nitrophenyl)-N-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 3954599
5-[[3-[[(2-phenylacetyl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylic acid
CID 4043420
N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-cyanoacetamide
CID 5414915
N-[(E)-[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 124528135
2-(4-chlorophenyl)-N-[(Z)-[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 126376770
N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133143816
2-phenyl-N-[(Z)-(1-prop-2-ynylindol-3-yl)methylideneamino]acetamide
CID 126364361
1-[(4-nitrophenyl)methyl]indole-3-carbaldehyde
CID 883381
2-(4-chlorophenyl)-N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 126149478
2-(4-chlorophenyl)-N-[(Z)-[1-[(2-methylphenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 126373063

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylindol-3-yl)methylideneamino]-2-(4-nitrophenyl)acetamide?
The IUPAC name of N-[(1-benzylindol-3-yl)methylideneamino]-2-(4-nitrophenyl)acetamide (CID 1049161) is N-[(1-benzylindol-3-yl)methylideneamino]-2-(4-nitrophenyl)acetamide.
What is the SMILES notation for N-[(1-benzylindol-3-yl)methylideneamino]-2-(4-nitrophenyl)acetamide?
The canonical SMILES for N-[(1-benzylindol-3-yl)methylideneamino]-2-(4-nitrophenyl)acetamide is O=C(Cc1ccc([N+](=O)[O-])cc1)NN=Cc1cn(Cc2ccccc2)c2ccccc12.
What is the InChIKey of N-[(1-benzylindol-3-yl)methylideneamino]-2-(4-nitrophenyl)acetamide?
The InChIKey is QITJKTSZCMVJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3/c29-24(14-18-10-12-21(13-11-18)28(30)31)26-25-15-20-17-27(16-19-6-2-1-3-7-19)23-9-5-4-8-22(20)23/h1-13,15,17H,14,16H2,(H,26,29).
What are the key properties of N-[(1-benzylindol-3-yl)methylideneamino]-2-(4-nitrophenyl)acetamide?
N-[(1-benzylindol-3-yl)methylideneamino]-2-(4-nitrophenyl)acetamide has a molecular weight of 412.45 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylindol-3-yl)methylideneamino]-2-(4-nitrophenyl)acetamide is sourced from PubChem (CID 1049161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).