5-methyl-7-nitro-2-pyridin-2-yl-1H-indole;5-methyl-2-pyridin-2-yl-1H-indol-7-amine

C28H24N6O2 — CID 68763358

IUPAC5-methyl-7-nitro-2-pyridin-2-yl-1H-indole;5-methyl-2-pyridin-2-yl-1H-indol-7-amine
SMILESCc1cc(N)c2[nH]c(-c3ccccn3)cc2c1.Cc1cc([N+](=O)[O-])c2[nH]c(-c3ccccn3)cc2c1
InChIInChI=1S/C14H11N3O2.C14H13N3/c1-9-6-10-8-12(11-4-2-3-5-15-11)16-14(10)13(7-9)17(18)19;1-9-6-10-8-13(12-4-2-3-5-16-12)17-14(10)11(15)7-9/h2-8,16H,1H3;2-8,17H,15H2,1H3
InChIKeyPWXWSJYITXJDEN-UHFFFAOYSA-N
MW476.54 g/mol
LogP6.57
Rot. Bonds3

About 5-methyl-7-nitro-2-pyridin-2-yl-1H-indole;5-methyl-2-pyridin-2-yl-1H-indol-7-amine

5-methyl-7-nitro-2-pyridin-2-yl-1H-indole;5-methyl-2-pyridin-2-yl-1H-indol-7-amine (PubChem CID 68763358) has the molecular formula C28H24N6O2 and a molecular weight of 476.54 g/mol. Its IUPAC name is 5-methyl-7-nitro-2-pyridin-2-yl-1H-indole;5-methyl-2-pyridin-2-yl-1H-indol-7-amine.

Molecular Properties

Compound Name5-methyl-7-nitro-2-pyridin-2-yl-1H-indole;5-methyl-2-pyridin-2-yl-1H-indol-7-amine
PubChem CID68763358
Molecular FormulaC28H24N6O2
Molecular Weight476.54 g/mol
Exact Mass476.20
IUPAC Name5-methyl-7-nitro-2-pyridin-2-yl-1H-indole;5-methyl-2-pyridin-2-yl-1H-indol-7-amine
SMILESCc1cc(N)c2[nH]c(-c3ccccn3)cc2c1.Cc1cc([N+](=O)[O-])c2[nH]c(-c3ccccn3)cc2c1
InChIInChI=1S/C14H11N3O2.C14H13N3/c1-9-6-10-8-12(11-4-2-3-5-15-11)16-14(10)13(7-9)17(18)19;1-9-6-10-8-13(12-4-2-3-5-16-12)17-14(10)11(15)7-9/h2-8,16H,1H3;2-8,17H,15H2,1H3
InChIKeyPWXWSJYITXJDEN-UHFFFAOYSA-N
XLogP6.57
TPSA126.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.54
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 5-methyl-7-nitro-2-pyridin-2-yl-1H-indole;5-methyl-2-pyridin-2-yl-1H-indol-7-amine?
The IUPAC name of 5-methyl-7-nitro-2-pyridin-2-yl-1H-indole;5-methyl-2-pyridin-2-yl-1H-indol-7-amine (CID 68763358) is 5-methyl-7-nitro-2-pyridin-2-yl-1H-indole;5-methyl-2-pyridin-2-yl-1H-indol-7-amine.
What is the SMILES notation for 5-methyl-7-nitro-2-pyridin-2-yl-1H-indole;5-methyl-2-pyridin-2-yl-1H-indol-7-amine?
The canonical SMILES for 5-methyl-7-nitro-2-pyridin-2-yl-1H-indole;5-methyl-2-pyridin-2-yl-1H-indol-7-amine is Cc1cc(N)c2[nH]c(-c3ccccn3)cc2c1.Cc1cc([N+](=O)[O-])c2[nH]c(-c3ccccn3)cc2c1.
What is the InChIKey of 5-methyl-7-nitro-2-pyridin-2-yl-1H-indole;5-methyl-2-pyridin-2-yl-1H-indol-7-amine?
The InChIKey is PWXWSJYITXJDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2.C14H13N3/c1-9-6-10-8-12(11-4-2-3-5-15-11)16-14(10)13(7-9)17(18)19;1-9-6-10-8-13(12-4-2-3-5-16-12)17-14(10)11(15)7-9/h2-8,16H,1H3;2-8,17H,15H2,1H3.
What are the key properties of 5-methyl-7-nitro-2-pyridin-2-yl-1H-indole;5-methyl-2-pyridin-2-yl-1H-indol-7-amine?
5-methyl-7-nitro-2-pyridin-2-yl-1H-indole;5-methyl-2-pyridin-2-yl-1H-indol-7-amine has a molecular weight of 476.54 g/mol, XLogP of 6.57, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-nitro-2-pyridin-2-yl-1H-indole;5-methyl-2-pyridin-2-yl-1H-indol-7-amine is sourced from PubChem (CID 68763358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).