4-(3-acetyl-4-nitrophenoxy)-4-(2,3-dihydroindol-1-yl)butanamide

C20H21N3O5 — CID 57151217

IUPAC4-(3-acetyl-4-nitrophenoxy)-4-(2,3-dihydroindol-1-yl)butanamide
SMILESCC(=O)c1cc(OC(CCC(N)=O)N2CCc3ccccc32)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H21N3O5/c1-13(24)16-12-15(6-7-18(16)23(26)27)28-20(9-8-19(21)25)22-11-10-14-4-2-3-5-17(14)22/h2-7,12,20H,8-11H2,1H3,(H2,21,25)
InChIKeyKMOSNXAIVFVZSR-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.83
Rot. Bonds8

About 4-(3-acetyl-4-nitrophenoxy)-4-(2,3-dihydroindol-1-yl)butanamide

4-(3-acetyl-4-nitrophenoxy)-4-(2,3-dihydroindol-1-yl)butanamide (PubChem CID 57151217) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is 4-(3-acetyl-4-nitrophenoxy)-4-(2,3-dihydroindol-1-yl)butanamide.

Molecular Properties

Compound Name4-(3-acetyl-4-nitrophenoxy)-4-(2,3-dihydroindol-1-yl)butanamide
PubChem CID57151217
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name4-(3-acetyl-4-nitrophenoxy)-4-(2,3-dihydroindol-1-yl)butanamide
SMILESCC(=O)c1cc(OC(CCC(N)=O)N2CCc3ccccc32)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H21N3O5/c1-13(24)16-12-15(6-7-18(16)23(26)27)28-20(9-8-19(21)25)22-11-10-14-4-2-3-5-17(14)22/h2-7,12,20H,8-11H2,1H3,(H2,21,25)
InChIKeyKMOSNXAIVFVZSR-UHFFFAOYSA-N
XLogP2.83
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 4-(3-acetyl-4-nitrophenoxy)-4-(2,3-dihydroindol-1-yl)butanamide?
The IUPAC name of 4-(3-acetyl-4-nitrophenoxy)-4-(2,3-dihydroindol-1-yl)butanamide (CID 57151217) is 4-(3-acetyl-4-nitrophenoxy)-4-(2,3-dihydroindol-1-yl)butanamide.
What is the SMILES notation for 4-(3-acetyl-4-nitrophenoxy)-4-(2,3-dihydroindol-1-yl)butanamide?
The canonical SMILES for 4-(3-acetyl-4-nitrophenoxy)-4-(2,3-dihydroindol-1-yl)butanamide is CC(=O)c1cc(OC(CCC(N)=O)N2CCc3ccccc32)ccc1[N+](=O)[O-].
What is the InChIKey of 4-(3-acetyl-4-nitrophenoxy)-4-(2,3-dihydroindol-1-yl)butanamide?
The InChIKey is KMOSNXAIVFVZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-13(24)16-12-15(6-7-18(16)23(26)27)28-20(9-8-19(21)25)22-11-10-14-4-2-3-5-17(14)22/h2-7,12,20H,8-11H2,1H3,(H2,21,25).
What are the key properties of 4-(3-acetyl-4-nitrophenoxy)-4-(2,3-dihydroindol-1-yl)butanamide?
4-(3-acetyl-4-nitrophenoxy)-4-(2,3-dihydroindol-1-yl)butanamide has a molecular weight of 383.40 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetyl-4-nitrophenoxy)-4-(2,3-dihydroindol-1-yl)butanamide is sourced from PubChem (CID 57151217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).