3,4,4-trimethyl-1-(6-nitro-1H-indol-3-yl)pentan-1-one

C16H20N2O3 — CID 63834645

IUPAC3,4,4-trimethyl-1-(6-nitro-1H-indol-3-yl)pentan-1-one
SMILESCC(CC(=O)c1c[nH]c2cc([N+](=O)[O-])ccc12)C(C)(C)C
InChIInChI=1S/C16H20N2O3/c1-10(16(2,3)4)7-15(19)13-9-17-14-8-11(18(20)21)5-6-12(13)14/h5-6,8-10,17H,7H2,1-4H3
InChIKeyUJEKZDUJZCXEOM-UHFFFAOYSA-N
MW288.35 g/mol
LogP4.33
Rot. Bonds4

About 3,4,4-trimethyl-1-(6-nitro-1H-indol-3-yl)pentan-1-one

3,4,4-trimethyl-1-(6-nitro-1H-indol-3-yl)pentan-1-one (PubChem CID 63834645) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3,4,4-trimethyl-1-(6-nitro-1H-indol-3-yl)pentan-1-one.

Molecular Properties

Compound Name3,4,4-trimethyl-1-(6-nitro-1H-indol-3-yl)pentan-1-one
PubChem CID63834645
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name3,4,4-trimethyl-1-(6-nitro-1H-indol-3-yl)pentan-1-one
SMILESCC(CC(=O)c1c[nH]c2cc([N+](=O)[O-])ccc12)C(C)(C)C
InChIInChI=1S/C16H20N2O3/c1-10(16(2,3)4)7-15(19)13-9-17-14-8-11(18(20)21)5-6-12(13)14/h5-6,8-10,17H,7H2,1-4H3
InChIKeyUJEKZDUJZCXEOM-UHFFFAOYSA-N
XLogP4.33
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 54.33
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'}

Analyze 3,4,4-trimethyl-1-(6-nitro-1H-indol-3-yl)pentan-1-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

2-bromo-1-(6-nitro-1H-indol-3-yl)ethanone
CID 43308931
2-methyl-1-(6-nitro-1H-indol-3-yl)butan-1-one
CID 43308954
methyl 2-(6-nitro-1H-indol-3-yl)-2-oxoacetate
CID 75412293
(1S)-1-(6-nitro-1H-indol-3-yl)ethanamine
CID 82758109
cyclopropyl-(6-nitro-1H-indol-3-yl)methanone
CID 43308968
(2-methylcyclopropyl)-(6-nitro-1H-indol-3-yl)methanone
CID 43308958
2,2-dimethyl-1-(5-nitro-1H-indol-3-yl)propan-1-one
CID 43340493
2,2-dimethyl-1-(5-nitro-1H-indol-3-yl)butan-1-one
CID 62679540
(4,5-dimethylthiophen-2-yl)-(6-nitro-1H-indol-3-yl)methanone
CID 65237307
methyl (6-nitro-1H-indol-3-yl) carbonate
CID 57207350
(6-nitro-1H-indol-3-yl)-thiophen-2-ylmethanone
CID 43463851
6-nitro-N-(3-phenylprop-2-ynyl)-1H-indole-3-carboxamide
CID 75413903

Frequently Asked Questions

What is the IUPAC name of 3,4,4-trimethyl-1-(6-nitro-1H-indol-3-yl)pentan-1-one?
The IUPAC name of 3,4,4-trimethyl-1-(6-nitro-1H-indol-3-yl)pentan-1-one (CID 63834645) is 3,4,4-trimethyl-1-(6-nitro-1H-indol-3-yl)pentan-1-one.
What is the SMILES notation for 3,4,4-trimethyl-1-(6-nitro-1H-indol-3-yl)pentan-1-one?
The canonical SMILES for 3,4,4-trimethyl-1-(6-nitro-1H-indol-3-yl)pentan-1-one is CC(CC(=O)c1c[nH]c2cc([N+](=O)[O-])ccc12)C(C)(C)C.
What is the InChIKey of 3,4,4-trimethyl-1-(6-nitro-1H-indol-3-yl)pentan-1-one?
The InChIKey is UJEKZDUJZCXEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-10(16(2,3)4)7-15(19)13-9-17-14-8-11(18(20)21)5-6-12(13)14/h5-6,8-10,17H,7H2,1-4H3.
What are the key properties of 3,4,4-trimethyl-1-(6-nitro-1H-indol-3-yl)pentan-1-one?
3,4,4-trimethyl-1-(6-nitro-1H-indol-3-yl)pentan-1-one has a molecular weight of 288.35 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trimethyl-1-(6-nitro-1H-indol-3-yl)pentan-1-one is sourced from PubChem (CID 63834645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).