5-amino-3,3-diethyl-1-methyl-6-nitroindol-2-one

C13H17N3O3 — CID 23092659

IUPAC5-amino-3,3-diethyl-1-methyl-6-nitroindol-2-one
SMILESCCC1(CC)C(=O)N(C)c2cc([N+](=O)[O-])c(N)cc21
InChIInChI=1S/C13H17N3O3/c1-4-13(5-2)8-6-9(14)11(16(18)19)7-10(8)15(3)12(13)17/h6-7H,4-5,14H2,1-3H3
InChIKeyGYOZYXMYXYHTCI-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.21
Rot. Bonds3

About 5-amino-3,3-diethyl-1-methyl-6-nitroindol-2-one

5-amino-3,3-diethyl-1-methyl-6-nitroindol-2-one (PubChem CID 23092659) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 5-amino-3,3-diethyl-1-methyl-6-nitroindol-2-one.

Molecular Properties

Compound Name5-amino-3,3-diethyl-1-methyl-6-nitroindol-2-one
PubChem CID23092659
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name5-amino-3,3-diethyl-1-methyl-6-nitroindol-2-one
SMILESCCC1(CC)C(=O)N(C)c2cc([N+](=O)[O-])c(N)cc21
InChIInChI=1S/C13H17N3O3/c1-4-13(5-2)8-6-9(14)11(16(18)19)7-10(8)15(3)12(13)17/h6-7H,4-5,14H2,1-3H3
InChIKeyGYOZYXMYXYHTCI-UHFFFAOYSA-N
XLogP2.21
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-amino-3,3-diethyl-1-methyl-6-nitroindol-2-one 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

5-amino-1-ethyl-3,3-dimethyl-6-nitroindol-2-one
CID 23092649
5-amino-3,3-dimethyl-1-(3-methylbutyl)-6-nitroindol-2-one
CID 23092666
5-amino-3,3-dimethyl-6-nitro-1-pent-3-ynylindol-2-one
CID 59301022
5-amino-1-(4,4-dimethylpent-2-ynyl)-3,3-dimethyl-6-nitroindol-2-one
CID 59300741
5-amino-1-methyl-6-nitro-3H-indol-2-one
CID 70420821
1,1,3,3-tetramethyl-6-nitro-2H-isoindol-5-amine
CID 102492923
5-amino-1,3-dibutyl-6-nitrobenzimidazol-2-one
CID 59390300
5-amino-2,4-dinitrobenzenethiol
CID 88541379
3-phenyl-3-(1,3,3-trimethyl-6-nitro-2-oxoindol-5-yl)propanamide
CID 69488419
2-ethylsulfanyl-5-nitrobenzene-1,4-diamine
CID 15295156
2,7-diamino-3,6-dinitrofluoren-9-one
CID 88596221
6-amino-3,3-dimethyl-1-pentyl-5-(propan-2-ylamino)indol-2-one;3,3-dimethyl-6-nitro-1-pentyl-5-(propan-2-ylamino)indol-2-one
CID 69492299

Frequently Asked Questions

What is the IUPAC name of 5-amino-3,3-diethyl-1-methyl-6-nitroindol-2-one?
The IUPAC name of 5-amino-3,3-diethyl-1-methyl-6-nitroindol-2-one (CID 23092659) is 5-amino-3,3-diethyl-1-methyl-6-nitroindol-2-one.
What is the SMILES notation for 5-amino-3,3-diethyl-1-methyl-6-nitroindol-2-one?
The canonical SMILES for 5-amino-3,3-diethyl-1-methyl-6-nitroindol-2-one is CCC1(CC)C(=O)N(C)c2cc([N+](=O)[O-])c(N)cc21.
What is the InChIKey of 5-amino-3,3-diethyl-1-methyl-6-nitroindol-2-one?
The InChIKey is GYOZYXMYXYHTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-4-13(5-2)8-6-9(14)11(16(18)19)7-10(8)15(3)12(13)17/h6-7H,4-5,14H2,1-3H3.
What are the key properties of 5-amino-3,3-diethyl-1-methyl-6-nitroindol-2-one?
5-amino-3,3-diethyl-1-methyl-6-nitroindol-2-one has a molecular weight of 263.30 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3,3-diethyl-1-methyl-6-nitroindol-2-one is sourced from PubChem (CID 23092659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).