1-methyl-5-nitro-2-phenylindole;5-nitro-2-phenyl-1H-indole

C29H22N4O4 — CID 159384360

IUPAC1-methyl-5-nitro-2-phenylindole;5-nitro-2-phenyl-1H-indole
SMILESCn1c(-c2ccccc2)cc2cc([N+](=O)[O-])ccc21.O=[N+]([O-])c1ccc2[nH]c(-c3ccccc3)cc2c1
InChIInChI=1S/C15H12N2O2.C14H10N2O2/c1-16-14-8-7-13(17(18)19)9-12(14)10-15(16)11-5-3-2-4-6-11;17-16(18)12-6-7-13-11(8-12)9-14(15-13)10-4-2-1-3-5-10/h2-10H,1H3;1-9,15H
InChIKeyLLHRPYWOXKHVIL-UHFFFAOYSA-N
MW490.52 g/mol
LogP7.50
Rot. Bonds4

About 1-methyl-5-nitro-2-phenylindole;5-nitro-2-phenyl-1H-indole

1-methyl-5-nitro-2-phenylindole;5-nitro-2-phenyl-1H-indole (PubChem CID 159384360) has the molecular formula C29H22N4O4 and a molecular weight of 490.52 g/mol. Its IUPAC name is 1-methyl-5-nitro-2-phenylindole;5-nitro-2-phenyl-1H-indole.

Molecular Properties

Compound Name1-methyl-5-nitro-2-phenylindole;5-nitro-2-phenyl-1H-indole
PubChem CID159384360
Molecular FormulaC29H22N4O4
Molecular Weight490.52 g/mol
Exact Mass490.16
IUPAC Name1-methyl-5-nitro-2-phenylindole;5-nitro-2-phenyl-1H-indole
SMILESCn1c(-c2ccccc2)cc2cc([N+](=O)[O-])ccc21.O=[N+]([O-])c1ccc2[nH]c(-c3ccccc3)cc2c1
InChIInChI=1S/C15H12N2O2.C14H10N2O2/c1-16-14-8-7-13(17(18)19)9-12(14)10-15(16)11-5-3-2-4-6-11;17-16(18)12-6-7-13-11(8-12)9-14(15-13)10-4-2-1-3-5-10/h2-10H,1H3;1-9,15H
InChIKeyLLHRPYWOXKHVIL-UHFFFAOYSA-N
XLogP7.50
TPSA107.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.52
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-nitro-2-phenylindole;5-nitro-2-phenyl-1H-indole?
The IUPAC name of 1-methyl-5-nitro-2-phenylindole;5-nitro-2-phenyl-1H-indole (CID 159384360) is 1-methyl-5-nitro-2-phenylindole;5-nitro-2-phenyl-1H-indole.
What is the SMILES notation for 1-methyl-5-nitro-2-phenylindole;5-nitro-2-phenyl-1H-indole?
The canonical SMILES for 1-methyl-5-nitro-2-phenylindole;5-nitro-2-phenyl-1H-indole is Cn1c(-c2ccccc2)cc2cc([N+](=O)[O-])ccc21.O=[N+]([O-])c1ccc2[nH]c(-c3ccccc3)cc2c1.
What is the InChIKey of 1-methyl-5-nitro-2-phenylindole;5-nitro-2-phenyl-1H-indole?
The InChIKey is LLHRPYWOXKHVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2.C14H10N2O2/c1-16-14-8-7-13(17(18)19)9-12(14)10-15(16)11-5-3-2-4-6-11;17-16(18)12-6-7-13-11(8-12)9-14(15-13)10-4-2-1-3-5-10/h2-10H,1H3;1-9,15H.
What are the key properties of 1-methyl-5-nitro-2-phenylindole;5-nitro-2-phenyl-1H-indole?
1-methyl-5-nitro-2-phenylindole;5-nitro-2-phenyl-1H-indole has a molecular weight of 490.52 g/mol, XLogP of 7.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-nitro-2-phenylindole;5-nitro-2-phenyl-1H-indole is sourced from PubChem (CID 159384360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).