4-[4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethoxy]phenyl]benzonitrile

C23H17N3O4 — CID 37323066

IUPAC4-[4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethoxy]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(OCC(=O)N3CCc4cc([N+](=O)[O-])ccc43)cc2)cc1
InChIInChI=1S/C23H17N3O4/c24-14-16-1-3-17(4-2-16)18-5-8-21(9-6-18)30-15-23(27)25-12-11-19-13-20(26(28)29)7-10-22(19)25/h1-10,13H,11-12,15H2
InChIKeyCCDJFKYYHOKAFF-UHFFFAOYSA-N
MW399.41 g/mol
LogP4.10
Rot. Bonds5

About 4-[4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethoxy]phenyl]benzonitrile

4-[4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethoxy]phenyl]benzonitrile (PubChem CID 37323066) has the molecular formula C23H17N3O4 and a molecular weight of 399.41 g/mol. Its IUPAC name is 4-[4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethoxy]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethoxy]phenyl]benzonitrile
PubChem CID37323066
Molecular FormulaC23H17N3O4
Molecular Weight399.41 g/mol
Exact Mass399.12
IUPAC Name4-[4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethoxy]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(OCC(=O)N3CCc4cc([N+](=O)[O-])ccc43)cc2)cc1
InChIInChI=1S/C23H17N3O4/c24-14-16-1-3-17(4-2-16)18-5-8-21(9-6-18)30-15-23(27)25-12-11-19-13-20(26(28)29)7-10-22(19)25/h1-10,13H,11-12,15H2
InChIKeyCCDJFKYYHOKAFF-UHFFFAOYSA-N
XLogP4.10
TPSA96.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 54.10
H-Bond Donors ≤ 50
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'}

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Related Compounds

methyl 4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethoxy]benzoate
CID 27311133
2-(3-methyl-4-nitrophenoxy)-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 27190512
2-(2,5-dimethylphenoxy)-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 18102373
ethyl 4-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]benzoate
CID 24526608
5-(5-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid
CID 155928155
3-chloro-1-(5-nitro-2,3-dihydroindol-1-yl)propan-1-one
CID 2782274
1-(5-nitro-2,3-dihydroindol-1-yl)butan-1-one
CID 3584767
2-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethoxy]naphthalene-1-carbaldehyde
CID 27310345
4-methyl-7-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]chromen-2-one
CID 27311229
4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]benzonitrile
CID 2079009
2-(2,5-dichlorophenoxy)-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 27324679
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-nitrobenzoate
CID 27310246

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethoxy]phenyl]benzonitrile?
The IUPAC name of 4-[4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethoxy]phenyl]benzonitrile (CID 37323066) is 4-[4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethoxy]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethoxy]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethoxy]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(OCC(=O)N3CCc4cc([N+](=O)[O-])ccc43)cc2)cc1.
What is the InChIKey of 4-[4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethoxy]phenyl]benzonitrile?
The InChIKey is CCDJFKYYHOKAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O4/c24-14-16-1-3-17(4-2-16)18-5-8-21(9-6-18)30-15-23(27)25-12-11-19-13-20(26(28)29)7-10-22(19)25/h1-10,13H,11-12,15H2.
What are the key properties of 4-[4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethoxy]phenyl]benzonitrile?
4-[4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethoxy]phenyl]benzonitrile has a molecular weight of 399.41 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(5-nitro-2,3-dihydroindol-1-yl)-2-oxoethoxy]phenyl]benzonitrile is sourced from PubChem (CID 37323066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).