N-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]-3-nitrobenzamide

C27H20N4O3 — CID 126222273

IUPACN-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]-3-nitrobenzamide
SMILESO=C(N/N=C/c1cn(Cc2ccc3ccccc3c2)c2ccccc12)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C27H20N4O3/c32-27(22-8-5-9-24(15-22)31(33)34)29-28-16-23-18-30(26-11-4-3-10-25(23)26)17-19-12-13-20-6-1-2-7-21(20)14-19/h1-16,18H,17H2,(H,29,32)/b28-16+
InChIKeyDSACIHUPXLVDOV-LQKURTRISA-N
MW448.48 g/mol
LogP5.51
Rot. Bonds6

About N-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]-3-nitrobenzamide

N-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]-3-nitrobenzamide (PubChem CID 126222273) has the molecular formula C27H20N4O3 and a molecular weight of 448.48 g/mol. Its IUPAC name is N-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]-3-nitrobenzamide
PubChem CID126222273
Molecular FormulaC27H20N4O3
Molecular Weight448.48 g/mol
Exact Mass448.15
IUPAC NameN-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]-3-nitrobenzamide
SMILESO=C(N/N=C/c1cn(Cc2ccc3ccccc3c2)c2ccccc12)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C27H20N4O3/c32-27(22-8-5-9-24(15-22)31(33)34)29-28-16-23-18-30(26-11-4-3-10-25(23)26)17-19-12-13-20-6-1-2-7-21(20)14-19/h1-16,18H,17H2,(H,29,32)/b28-16+
InChIKeyDSACIHUPXLVDOV-LQKURTRISA-N
XLogP5.51
TPSA89.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.48
LogP ≤ 55.51
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

5-nitro-N-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylideneamino]-1-benzothiophene-2-carboxamide
CID 3523460
N-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]-2,4-dinitroaniline
CID 126218763
N-[(E)-[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 124528135
2-(2-nitrophenyl)-N-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 3954599
1-ethyl-3-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylideneamino]thiourea
CID 3515922
N-[[1-(cyanomethyl)indol-3-yl]methylideneamino]naphthalene-2-carboxamide
CID 3429535
3-methyl-N-[(Z)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]benzamide
CID 126274795
N-[(1-benzylindol-3-yl)methylideneamino]-2-(4-nitrophenyl)acetamide
CID 1049161
4-chloro-N-[(E)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]benzamide
CID 21379735
4-bromo-N-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]aniline
CID 126209271
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 136912782
4-amino-N-[(1-benzylindol-3-yl)methylideneamino]benzamide
CID 24818537

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]-3-nitrobenzamide?
The IUPAC name of N-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]-3-nitrobenzamide (CID 126222273) is N-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]-3-nitrobenzamide.
What is the SMILES notation for N-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]-3-nitrobenzamide?
The canonical SMILES for N-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]-3-nitrobenzamide is O=C(N/N=C/c1cn(Cc2ccc3ccccc3c2)c2ccccc12)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]-3-nitrobenzamide?
The InChIKey is DSACIHUPXLVDOV-LQKURTRISA-N. The full InChI is InChI=1S/C27H20N4O3/c32-27(22-8-5-9-24(15-22)31(33)34)29-28-16-23-18-30(26-11-4-3-10-25(23)26)17-19-12-13-20-6-1-2-7-21(20)14-19/h1-16,18H,17H2,(H,29,32)/b28-16+.
What are the key properties of N-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]-3-nitrobenzamide?
N-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]-3-nitrobenzamide has a molecular weight of 448.48 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]-3-nitrobenzamide is sourced from PubChem (CID 126222273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).