3-(4-aminophenyl)imino-1-[(dimethylamino)methyl]-5-nitroindol-2-one

C17H17N5O3 — CID 146681572

IUPAC3-(4-aminophenyl)imino-1-[(dimethylamino)methyl]-5-nitroindol-2-one
SMILESCN(C)CN1C(=O)/C(=N\c2ccc(N)cc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C17H17N5O3/c1-20(2)10-21-15-8-7-13(22(24)25)9-14(15)16(17(21)23)19-12-5-3-11(18)4-6-12/h3-9H,10,18H2,1-2H3/b19-16-
InChIKeyHGYGHZIVLXCELB-MNDPQUGUSA-N
MW339.36 g/mol
LogP2.16
Rot. Bonds4

About 3-(4-aminophenyl)imino-1-[(dimethylamino)methyl]-5-nitroindol-2-one

3-(4-aminophenyl)imino-1-[(dimethylamino)methyl]-5-nitroindol-2-one (PubChem CID 146681572) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is 3-(4-aminophenyl)imino-1-[(dimethylamino)methyl]-5-nitroindol-2-one.

Molecular Properties

Compound Name3-(4-aminophenyl)imino-1-[(dimethylamino)methyl]-5-nitroindol-2-one
PubChem CID146681572
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC Name3-(4-aminophenyl)imino-1-[(dimethylamino)methyl]-5-nitroindol-2-one
SMILESCN(C)CN1C(=O)/C(=N\c2ccc(N)cc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C17H17N5O3/c1-20(2)10-21-15-8-7-13(22(24)25)9-14(15)16(17(21)23)19-12-5-3-11(18)4-6-12/h3-9H,10,18H2,1-2H3/b19-16-
InChIKeyHGYGHZIVLXCELB-MNDPQUGUSA-N
XLogP2.16
TPSA105.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 3-(4-aminophenyl)imino-1-[(dimethylamino)methyl]-5-nitroindol-2-one?
The IUPAC name of 3-(4-aminophenyl)imino-1-[(dimethylamino)methyl]-5-nitroindol-2-one (CID 146681572) is 3-(4-aminophenyl)imino-1-[(dimethylamino)methyl]-5-nitroindol-2-one.
What is the SMILES notation for 3-(4-aminophenyl)imino-1-[(dimethylamino)methyl]-5-nitroindol-2-one?
The canonical SMILES for 3-(4-aminophenyl)imino-1-[(dimethylamino)methyl]-5-nitroindol-2-one is CN(C)CN1C(=O)/C(=N\c2ccc(N)cc2)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 3-(4-aminophenyl)imino-1-[(dimethylamino)methyl]-5-nitroindol-2-one?
The InChIKey is HGYGHZIVLXCELB-MNDPQUGUSA-N. The full InChI is InChI=1S/C17H17N5O3/c1-20(2)10-21-15-8-7-13(22(24)25)9-14(15)16(17(21)23)19-12-5-3-11(18)4-6-12/h3-9H,10,18H2,1-2H3/b19-16-.
What are the key properties of 3-(4-aminophenyl)imino-1-[(dimethylamino)methyl]-5-nitroindol-2-one?
3-(4-aminophenyl)imino-1-[(dimethylamino)methyl]-5-nitroindol-2-one has a molecular weight of 339.36 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)imino-1-[(dimethylamino)methyl]-5-nitroindol-2-one is sourced from PubChem (CID 146681572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).