7-[(dimethylamino)methyl]-2-methyl-1-(4-methylphenyl)-3-nitroindol-6-ol

C19H21N3O3 — CID 792581

IUPAC7-[(dimethylamino)methyl]-2-methyl-1-(4-methylphenyl)-3-nitroindol-6-ol
SMILESCc1ccc(-n2c(C)c([N+](=O)[O-])c3ccc(O)c(CN(C)C)c32)cc1
InChIInChI=1S/C19H21N3O3/c1-12-5-7-14(8-6-12)21-13(2)18(22(24)25)15-9-10-17(23)16(19(15)21)11-20(3)4/h5-10,23H,11H2,1-4H3
InChIKeyWPTJAOOOLOMCIQ-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.92
Rot. Bonds4

About 7-[(dimethylamino)methyl]-2-methyl-1-(4-methylphenyl)-3-nitroindol-6-ol

7-[(dimethylamino)methyl]-2-methyl-1-(4-methylphenyl)-3-nitroindol-6-ol (PubChem CID 792581) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 7-[(dimethylamino)methyl]-2-methyl-1-(4-methylphenyl)-3-nitroindol-6-ol.

Molecular Properties

Compound Name7-[(dimethylamino)methyl]-2-methyl-1-(4-methylphenyl)-3-nitroindol-6-ol
PubChem CID792581
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name7-[(dimethylamino)methyl]-2-methyl-1-(4-methylphenyl)-3-nitroindol-6-ol
SMILESCc1ccc(-n2c(C)c([N+](=O)[O-])c3ccc(O)c(CN(C)C)c32)cc1
InChIInChI=1S/C19H21N3O3/c1-12-5-7-14(8-6-12)21-13(2)18(22(24)25)15-9-10-17(23)16(19(15)21)11-20(3)4/h5-10,23H,11H2,1-4H3
InChIKeyWPTJAOOOLOMCIQ-UHFFFAOYSA-N
XLogP3.92
TPSA71.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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 7-[(dimethylamino)methyl]-2-methyl-1-(4-methylphenyl)-3-nitroindol-6-ol?
The IUPAC name of 7-[(dimethylamino)methyl]-2-methyl-1-(4-methylphenyl)-3-nitroindol-6-ol (CID 792581) is 7-[(dimethylamino)methyl]-2-methyl-1-(4-methylphenyl)-3-nitroindol-6-ol.
What is the SMILES notation for 7-[(dimethylamino)methyl]-2-methyl-1-(4-methylphenyl)-3-nitroindol-6-ol?
The canonical SMILES for 7-[(dimethylamino)methyl]-2-methyl-1-(4-methylphenyl)-3-nitroindol-6-ol is Cc1ccc(-n2c(C)c([N+](=O)[O-])c3ccc(O)c(CN(C)C)c32)cc1.
What is the InChIKey of 7-[(dimethylamino)methyl]-2-methyl-1-(4-methylphenyl)-3-nitroindol-6-ol?
The InChIKey is WPTJAOOOLOMCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-12-5-7-14(8-6-12)21-13(2)18(22(24)25)15-9-10-17(23)16(19(15)21)11-20(3)4/h5-10,23H,11H2,1-4H3.
What are the key properties of 7-[(dimethylamino)methyl]-2-methyl-1-(4-methylphenyl)-3-nitroindol-6-ol?
7-[(dimethylamino)methyl]-2-methyl-1-(4-methylphenyl)-3-nitroindol-6-ol has a molecular weight of 339.40 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(dimethylamino)methyl]-2-methyl-1-(4-methylphenyl)-3-nitroindol-6-ol is sourced from PubChem (CID 792581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).