2-[(1-acetyl-2,3-dihydroindol-5-yl)iminomethyl]-6-nitrophenolate

C17H14N3O4- — CID 6940310

IUPAC2-[(1-acetyl-2,3-dihydroindol-5-yl)iminomethyl]-6-nitrophenolate
SMILESCC(=O)N1CCc2cc(/N=C/c3cccc([N+](=O)[O-])c3[O-])ccc21
InChIInChI=1S/C17H15N3O4/c1-11(21)19-8-7-12-9-14(5-6-15(12)19)18-10-13-3-2-4-16(17(13)22)20(23)24/h2-6,9-10,22H,7-8H2,1H3/p-1/b18-10+
InChIKeyFMULROAXWHXILT-VCHYOVAHSA-M
MW324.32 g/mol
LogP2.33
Rot. Bonds3

About 2-[(1-acetyl-2,3-dihydroindol-5-yl)iminomethyl]-6-nitrophenolate

2-[(1-acetyl-2,3-dihydroindol-5-yl)iminomethyl]-6-nitrophenolate (PubChem CID 6940310) has the molecular formula C17H14N3O4- and a molecular weight of 324.32 g/mol. Its IUPAC name is 2-[(1-acetyl-2,3-dihydroindol-5-yl)iminomethyl]-6-nitrophenolate.

Molecular Properties

Compound Name2-[(1-acetyl-2,3-dihydroindol-5-yl)iminomethyl]-6-nitrophenolate
PubChem CID6940310
Molecular FormulaC17H14N3O4-
Molecular Weight324.32 g/mol
Exact Mass324.10
IUPAC Name2-[(1-acetyl-2,3-dihydroindol-5-yl)iminomethyl]-6-nitrophenolate
SMILESCC(=O)N1CCc2cc(/N=C/c3cccc([N+](=O)[O-])c3[O-])ccc21
InChIInChI=1S/C17H15N3O4/c1-11(21)19-8-7-12-9-14(5-6-15(12)19)18-10-13-3-2-4-16(17(13)22)20(23)24/h2-6,9-10,22H,7-8H2,1H3/p-1/b18-10+
InChIKeyFMULROAXWHXILT-VCHYOVAHSA-M
XLogP2.33
TPSA98.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

1-[5-[(4-hydroxyphenyl)methylideneamino]-2,3-dihydroindol-1-yl]ethanone
CID 3600435
N-(1-acetyl-2,3-dihydroindol-5-yl)-2-methyl-3-nitrobenzamide
CID 42423999
N-(1-acetyl-2,3-dihydroindol-5-yl)-2-nitrobenzenesulfonamide
CID 42388544
2-[[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]iminomethyl]-6-nitrophenolate
CID 7035727
sodium 1-acetyl-2,3-dihydroindole-5-sulfinate
CID 114287127
methane;1-(5-methyl-2,3-dihydroindol-1-yl)ethanone
CID 159834618
2-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-nitrophenolate
CID 7452517
2-nitro-6-[(4-nitrophenyl)iminomethyl]phenol
CID 5159990
2-formyl-6-nitrophenolate
CID 4158950
3-[[4-[(2,3-dihydroxyphenyl)methylideneamino]-3-nitrophenyl]iminomethyl]benzene-1,2-diol
CID 3111549
N-(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)-2-nitrobenzenesulfonamide
CID 7517558
N-(3-iodo-4-methylphenyl)-1-(2-nitrophenyl)methanimine
CID 1378215

Frequently Asked Questions

What is the IUPAC name of 2-[(1-acetyl-2,3-dihydroindol-5-yl)iminomethyl]-6-nitrophenolate?
The IUPAC name of 2-[(1-acetyl-2,3-dihydroindol-5-yl)iminomethyl]-6-nitrophenolate (CID 6940310) is 2-[(1-acetyl-2,3-dihydroindol-5-yl)iminomethyl]-6-nitrophenolate.
What is the SMILES notation for 2-[(1-acetyl-2,3-dihydroindol-5-yl)iminomethyl]-6-nitrophenolate?
The canonical SMILES for 2-[(1-acetyl-2,3-dihydroindol-5-yl)iminomethyl]-6-nitrophenolate is CC(=O)N1CCc2cc(/N=C/c3cccc([N+](=O)[O-])c3[O-])ccc21.
What is the InChIKey of 2-[(1-acetyl-2,3-dihydroindol-5-yl)iminomethyl]-6-nitrophenolate?
The InChIKey is FMULROAXWHXILT-VCHYOVAHSA-M. The full InChI is InChI=1S/C17H15N3O4/c1-11(21)19-8-7-12-9-14(5-6-15(12)19)18-10-13-3-2-4-16(17(13)22)20(23)24/h2-6,9-10,22H,7-8H2,1H3/p-1/b18-10+.
What are the key properties of 2-[(1-acetyl-2,3-dihydroindol-5-yl)iminomethyl]-6-nitrophenolate?
2-[(1-acetyl-2,3-dihydroindol-5-yl)iminomethyl]-6-nitrophenolate has a molecular weight of 324.32 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-acetyl-2,3-dihydroindol-5-yl)iminomethyl]-6-nitrophenolate is sourced from PubChem (CID 6940310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).