5-nitro-2-[4-[(4-nitrophenyl)methyl]phenyl]-1H-indole

C21H15N3O4 — CID 15534182

IUPAC5-nitro-2-[4-[(4-nitrophenyl)methyl]phenyl]-1H-indole
SMILESO=[N+]([O-])c1ccc(Cc2ccc(-c3cc4cc([N+](=O)[O-])ccc4[nH]3)cc2)cc1
InChIInChI=1S/C21H15N3O4/c25-23(26)18-7-3-15(4-8-18)11-14-1-5-16(6-2-14)21-13-17-12-19(24(27)28)9-10-20(17)22-21/h1-10,12-13,22H,11H2
InChIKeyDTJRRGAGRIQPJZ-UHFFFAOYSA-N
MW373.37 g/mol
LogP5.24
Rot. Bonds5

About 5-nitro-2-[4-[(4-nitrophenyl)methyl]phenyl]-1H-indole

5-nitro-2-[4-[(4-nitrophenyl)methyl]phenyl]-1H-indole (PubChem CID 15534182) has the molecular formula C21H15N3O4 and a molecular weight of 373.37 g/mol. Its IUPAC name is 5-nitro-2-[4-[(4-nitrophenyl)methyl]phenyl]-1H-indole.

Molecular Properties

Compound Name5-nitro-2-[4-[(4-nitrophenyl)methyl]phenyl]-1H-indole
PubChem CID15534182
Molecular FormulaC21H15N3O4
Molecular Weight373.37 g/mol
Exact Mass373.11
IUPAC Name5-nitro-2-[4-[(4-nitrophenyl)methyl]phenyl]-1H-indole
SMILESO=[N+]([O-])c1ccc(Cc2ccc(-c3cc4cc([N+](=O)[O-])ccc4[nH]3)cc2)cc1
InChIInChI=1S/C21H15N3O4/c25-23(26)18-7-3-15(4-8-18)11-14-1-5-16(6-2-14)21-13-17-12-19(24(27)28)9-10-20(17)22-21/h1-10,12-13,22H,11H2
InChIKeyDTJRRGAGRIQPJZ-UHFFFAOYSA-N
XLogP5.24
TPSA102.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.37
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-methyl-2-(4-nitrophenyl)-1H-indole
CID 70116809
bis[3-(5-nitro-1H-indol-2-yl)phenyl]methanone
CID 139625310
4,6-bis(4-nitrophenyl)-1H-pyrimidin-2-one
CID 630860
5-nitro-2-propyl-1H-indole
CID 12026883
2-(1-benzofuran-2-yl)-5-nitro-1H-indole
CID 131869216
[4-[(4-nitrophenyl)methyl]phenyl]methanol
CID 118428999
2,7,12-tris(4-nitrophenyl)-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaene
CID 102079866
2-(4-fluorophenyl)-5-nitro-1H-pyrrolo[2,3-b]pyridine
CID 118466697
2-(4-ethylphenyl)-5-nitro-1H-indole-3-carbaldehyde
CID 3736320
ethane;2-methoxy-2-methylpropane;5-nitro-1H-indole-2-carbaldehyde
CID 144901527
2-[2-(4-fluorophenyl)-1H-indol-5-yl]ethanol
CID 175148463
N-methyl-5-(4-nitrophenyl)-1H-imidazol-2-amine
CID 53303103

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[4-[(4-nitrophenyl)methyl]phenyl]-1H-indole?
The IUPAC name of 5-nitro-2-[4-[(4-nitrophenyl)methyl]phenyl]-1H-indole (CID 15534182) is 5-nitro-2-[4-[(4-nitrophenyl)methyl]phenyl]-1H-indole.
What is the SMILES notation for 5-nitro-2-[4-[(4-nitrophenyl)methyl]phenyl]-1H-indole?
The canonical SMILES for 5-nitro-2-[4-[(4-nitrophenyl)methyl]phenyl]-1H-indole is O=[N+]([O-])c1ccc(Cc2ccc(-c3cc4cc([N+](=O)[O-])ccc4[nH]3)cc2)cc1.
What is the InChIKey of 5-nitro-2-[4-[(4-nitrophenyl)methyl]phenyl]-1H-indole?
The InChIKey is DTJRRGAGRIQPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O4/c25-23(26)18-7-3-15(4-8-18)11-14-1-5-16(6-2-14)21-13-17-12-19(24(27)28)9-10-20(17)22-21/h1-10,12-13,22H,11H2.
What are the key properties of 5-nitro-2-[4-[(4-nitrophenyl)methyl]phenyl]-1H-indole?
5-nitro-2-[4-[(4-nitrophenyl)methyl]phenyl]-1H-indole has a molecular weight of 373.37 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[4-[(4-nitrophenyl)methyl]phenyl]-1H-indole is sourced from PubChem (CID 15534182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).