5-nitro-3-propan-2-yl-3-propyl-1H-indol-2-one

C14H18N2O3 — CID 106702245

IUPAC5-nitro-3-propan-2-yl-3-propyl-1H-indol-2-one
SMILESCCCC1(C(C)C)C(=O)Nc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C14H18N2O3/c1-4-7-14(9(2)3)11-8-10(16(18)19)5-6-12(11)15-13(14)17/h5-6,8-9H,4,7H2,1-3H3,(H,15,17)
InChIKeyAIXITAFAAYGXPZ-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.24
Rot. Bonds4

About 5-nitro-3-propan-2-yl-3-propyl-1H-indol-2-one

5-nitro-3-propan-2-yl-3-propyl-1H-indol-2-one (PubChem CID 106702245) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 5-nitro-3-propan-2-yl-3-propyl-1H-indol-2-one.

Molecular Properties

Compound Name5-nitro-3-propan-2-yl-3-propyl-1H-indol-2-one
PubChem CID106702245
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name5-nitro-3-propan-2-yl-3-propyl-1H-indol-2-one
SMILESCCCC1(C(C)C)C(=O)Nc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C14H18N2O3/c1-4-7-14(9(2)3)11-8-10(16(18)19)5-6-12(11)15-13(14)17/h5-6,8-9H,4,7H2,1-3H3,(H,15,17)
InChIKeyAIXITAFAAYGXPZ-UHFFFAOYSA-N
XLogP3.24
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3,3-dimethyl-5-nitro-1H-indol-2-one;ethane
CID 143412729
3-hydroxy-5-nitro-3-(nitromethyl)-1H-indol-2-one
CID 72709585
3,3-difluoro-5-nitro-1H-indol-2-one
CID 139059513
5'-nitrospiro[1,3-dithiolane-2,3'-1H-indole]-2'-one
CID 2966150
(3S)-3-(azepan-1-yl)-3-hydroxy-5-nitro-1H-indol-2-one
CID 7455459
3-heptyl-5-nitro-1,3-dihydroindol-2-one
CID 106987083
3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-5-nitro-1H-indol-2-one
CID 2966203
5'-nitrospiro[1,2-dihydro-4,1,2-benzoxadiazine-3,3'-1H-indole]-2'-one
CID 3921071
7-nitro-9,9-dipropylfluorene-2-carbonitrile
CID 11023645
5-nitrospiro[1H-indole-3,12'-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4,6,8,14,16,18,20-nonaene]-2,10'-dione
CID 46910773
ethyl (3S)-6'-amino-5'-cyano-2'-methyl-5-nitro-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 7124924
3-heptan-3-yl-5-nitro-1,3-dihydroindol-2-one
CID 106986908

Frequently Asked Questions

What is the IUPAC name of 5-nitro-3-propan-2-yl-3-propyl-1H-indol-2-one?
The IUPAC name of 5-nitro-3-propan-2-yl-3-propyl-1H-indol-2-one (CID 106702245) is 5-nitro-3-propan-2-yl-3-propyl-1H-indol-2-one.
What is the SMILES notation for 5-nitro-3-propan-2-yl-3-propyl-1H-indol-2-one?
The canonical SMILES for 5-nitro-3-propan-2-yl-3-propyl-1H-indol-2-one is CCCC1(C(C)C)C(=O)Nc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 5-nitro-3-propan-2-yl-3-propyl-1H-indol-2-one?
The InChIKey is AIXITAFAAYGXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-4-7-14(9(2)3)11-8-10(16(18)19)5-6-12(11)15-13(14)17/h5-6,8-9H,4,7H2,1-3H3,(H,15,17).
What are the key properties of 5-nitro-3-propan-2-yl-3-propyl-1H-indol-2-one?
5-nitro-3-propan-2-yl-3-propyl-1H-indol-2-one has a molecular weight of 262.31 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-3-propan-2-yl-3-propyl-1H-indol-2-one is sourced from PubChem (CID 106702245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).