1-[5-[[4-(4-chloro-2-nitrophenoxy)phenyl]methylamino]-2,3-dihydroindol-1-yl]ethanone

C23H20ClN3O4 — CID 112839439

IUPAC1-[5-[[4-(4-chloro-2-nitrophenoxy)phenyl]methylamino]-2,3-dihydroindol-1-yl]ethanone
SMILESCC(=O)N1CCc2cc(NCc3ccc(Oc4ccc(Cl)cc4[N+](=O)[O-])cc3)ccc21
InChIInChI=1S/C23H20ClN3O4/c1-15(28)26-11-10-17-12-19(5-8-21(17)26)25-14-16-2-6-20(7-3-16)31-23-9-4-18(24)13-22(23)27(29)30/h2-9,12-13,25H,10-11,14H2,1H3
InChIKeyOBIDZIWRJZACIN-UHFFFAOYSA-N
MW437.88 g/mol
LogP5.56
Rot. Bonds6

About 1-[5-[[4-(4-chloro-2-nitrophenoxy)phenyl]methylamino]-2,3-dihydroindol-1-yl]ethanone

1-[5-[[4-(4-chloro-2-nitrophenoxy)phenyl]methylamino]-2,3-dihydroindol-1-yl]ethanone (PubChem CID 112839439) has the molecular formula C23H20ClN3O4 and a molecular weight of 437.88 g/mol. Its IUPAC name is 1-[5-[[4-(4-chloro-2-nitrophenoxy)phenyl]methylamino]-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-[[4-(4-chloro-2-nitrophenoxy)phenyl]methylamino]-2,3-dihydroindol-1-yl]ethanone
PubChem CID112839439
Molecular FormulaC23H20ClN3O4
Molecular Weight437.88 g/mol
Exact Mass437.11
IUPAC Name1-[5-[[4-(4-chloro-2-nitrophenoxy)phenyl]methylamino]-2,3-dihydroindol-1-yl]ethanone
SMILESCC(=O)N1CCc2cc(NCc3ccc(Oc4ccc(Cl)cc4[N+](=O)[O-])cc3)ccc21
InChIInChI=1S/C23H20ClN3O4/c1-15(28)26-11-10-17-12-19(5-8-21(17)26)25-14-16-2-6-20(7-3-16)31-23-9-4-18(24)13-22(23)27(29)30/h2-9,12-13,25H,10-11,14H2,1H3
InChIKeyOBIDZIWRJZACIN-UHFFFAOYSA-N
XLogP5.56
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.88
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[5-[[4-(4-chloro-2-nitrophenoxy)phenyl]methylamino]-2,3-dihydroindol-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[6-[(4-chlorophenyl)methylamino]-2,3-dihydroindol-1-yl]ethanone
CID 67223454
methyl 4-[[(1-acetyl-2,3-dihydroindol-5-yl)amino]methyl]benzoate
CID 110452261
1-[5-[2-(4-chlorophenyl)ethylamino]-2,3-dihydroindol-1-yl]ethanone
CID 110452236
1-[[4-(4-chloro-2-nitrophenoxy)phenyl]methylamino]-2-methylpropan-2-ol
CID 119128676
1-[4-[4-(4-chloro-2-nitrophenoxy)phenyl]piperazin-1-yl]ethanone
CID 9112357
N-(1-acetyl-2,3-dihydroindol-5-yl)-2-nitrobenzenesulfonamide
CID 42388544
1-[5-[(3-fluorophenyl)methylamino]-2,3-dihydroindol-1-yl]ethanone
CID 43230566
(2S)-1-[[4-(4-chloro-2-nitrophenoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122038736
N-(1-acetyl-2,3-dihydroindol-5-yl)-2,5-dichlorobenzenesulfonamide
CID 42388553
4-[(4-chlorophenyl)methoxy]-N-[(4-chlorophenyl)methyl]-3-nitroaniline
CID 134090018
1-[5-(5-chloro-2-methylanilino)-2,3-dihydroindol-1-yl]ethanone
CID 110452814
1-[5-[(1-ethenylpyrazol-4-yl)methylamino]-2,3-dihydroindol-1-yl]ethanone
CID 106935907

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[4-(4-chloro-2-nitrophenoxy)phenyl]methylamino]-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of 1-[5-[[4-(4-chloro-2-nitrophenoxy)phenyl]methylamino]-2,3-dihydroindol-1-yl]ethanone (CID 112839439) is 1-[5-[[4-(4-chloro-2-nitrophenoxy)phenyl]methylamino]-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for 1-[5-[[4-(4-chloro-2-nitrophenoxy)phenyl]methylamino]-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for 1-[5-[[4-(4-chloro-2-nitrophenoxy)phenyl]methylamino]-2,3-dihydroindol-1-yl]ethanone is CC(=O)N1CCc2cc(NCc3ccc(Oc4ccc(Cl)cc4[N+](=O)[O-])cc3)ccc21.
What is the InChIKey of 1-[5-[[4-(4-chloro-2-nitrophenoxy)phenyl]methylamino]-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is OBIDZIWRJZACIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O4/c1-15(28)26-11-10-17-12-19(5-8-21(17)26)25-14-16-2-6-20(7-3-16)31-23-9-4-18(24)13-22(23)27(29)30/h2-9,12-13,25H,10-11,14H2,1H3.
What are the key properties of 1-[5-[[4-(4-chloro-2-nitrophenoxy)phenyl]methylamino]-2,3-dihydroindol-1-yl]ethanone?
1-[5-[[4-(4-chloro-2-nitrophenoxy)phenyl]methylamino]-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 437.88 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[4-(4-chloro-2-nitrophenoxy)phenyl]methylamino]-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 112839439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).