1-(4-nitrophenyl)-N-(2,3,3-trimethylindol-5-yl)methanimine

C18H17N3O2 — CID 831092

IUPAC1-(4-nitrophenyl)-N-(2,3,3-trimethylindol-5-yl)methanimine
SMILESCC1=Nc2ccc(/N=C/c3ccc([N+](=O)[O-])cc3)cc2C1(C)C
InChIInChI=1S/C18H17N3O2/c1-12-18(2,3)16-10-14(6-9-17(16)20-12)19-11-13-4-7-15(8-5-13)21(22)23/h4-11H,1-3H3/b19-11+
InChIKeyNDMFKSBKJRKOBS-YBFXNURJSA-N
MW307.35 g/mol
LogP4.73
Rot. Bonds3

About 1-(4-nitrophenyl)-N-(2,3,3-trimethylindol-5-yl)methanimine

1-(4-nitrophenyl)-N-(2,3,3-trimethylindol-5-yl)methanimine (PubChem CID 831092) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-N-(2,3,3-trimethylindol-5-yl)methanimine.

Molecular Properties

Compound Name1-(4-nitrophenyl)-N-(2,3,3-trimethylindol-5-yl)methanimine
PubChem CID831092
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name1-(4-nitrophenyl)-N-(2,3,3-trimethylindol-5-yl)methanimine
SMILESCC1=Nc2ccc(/N=C/c3ccc([N+](=O)[O-])cc3)cc2C1(C)C
InChIInChI=1S/C18H17N3O2/c1-12-18(2,3)16-10-14(6-9-17(16)20-12)19-11-13-4-7-15(8-5-13)21(22)23/h4-11H,1-3H3/b19-11+
InChIKeyNDMFKSBKJRKOBS-YBFXNURJSA-N
XLogP4.73
TPSA67.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-N-(2,3,3-trimethylindol-5-yl)methanimine?
The IUPAC name of 1-(4-nitrophenyl)-N-(2,3,3-trimethylindol-5-yl)methanimine (CID 831092) is 1-(4-nitrophenyl)-N-(2,3,3-trimethylindol-5-yl)methanimine.
What is the SMILES notation for 1-(4-nitrophenyl)-N-(2,3,3-trimethylindol-5-yl)methanimine?
The canonical SMILES for 1-(4-nitrophenyl)-N-(2,3,3-trimethylindol-5-yl)methanimine is CC1=Nc2ccc(/N=C/c3ccc([N+](=O)[O-])cc3)cc2C1(C)C.
What is the InChIKey of 1-(4-nitrophenyl)-N-(2,3,3-trimethylindol-5-yl)methanimine?
The InChIKey is NDMFKSBKJRKOBS-YBFXNURJSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-12-18(2,3)16-10-14(6-9-17(16)20-12)19-11-13-4-7-15(8-5-13)21(22)23/h4-11H,1-3H3/b19-11+.
What are the key properties of 1-(4-nitrophenyl)-N-(2,3,3-trimethylindol-5-yl)methanimine?
1-(4-nitrophenyl)-N-(2,3,3-trimethylindol-5-yl)methanimine has a molecular weight of 307.35 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-N-(2,3,3-trimethylindol-5-yl)methanimine is sourced from PubChem (CID 831092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).