(3-nitro-1H-indol-4-yl) 3,3-dimethylbutanoate

C14H16N2O4 — CID 90793163

IUPAC(3-nitro-1H-indol-4-yl) 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)Oc1cccc2[nH]cc([N+](=O)[O-])c12
InChIInChI=1S/C14H16N2O4/c1-14(2,3)7-12(17)20-11-6-4-5-9-13(11)10(8-15-9)16(18)19/h4-6,8,15H,7H2,1-3H3
InChIKeyUQSWBFVHFIYQLE-UHFFFAOYSA-N
MW276.29 g/mol
LogP3.42
Rot. Bonds3

About (3-nitro-1H-indol-4-yl) 3,3-dimethylbutanoate

(3-nitro-1H-indol-4-yl) 3,3-dimethylbutanoate (PubChem CID 90793163) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is (3-nitro-1H-indol-4-yl) 3,3-dimethylbutanoate.

Molecular Properties

Compound Name(3-nitro-1H-indol-4-yl) 3,3-dimethylbutanoate
PubChem CID90793163
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name(3-nitro-1H-indol-4-yl) 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)Oc1cccc2[nH]cc([N+](=O)[O-])c12
InChIInChI=1S/C14H16N2O4/c1-14(2,3)7-12(17)20-11-6-4-5-9-13(11)10(8-15-9)16(18)19/h4-6,8,15H,7H2,1-3H3
InChIKeyUQSWBFVHFIYQLE-UHFFFAOYSA-N
XLogP3.42
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[2-(ethylamino)ethyl]-1H-indol-4-yl] 3,3-dimethylbutanoate
CID 177196034
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4,4-dimethylpentanoate
CID 167476981
(2-acetyloxyphenyl) 3,3-dimethylbutanoate
CID 90024307
(2-methylphenyl) 3,3-dimethylbutanoate
CID 78776850
3-(3-methylbut-2-enyl)-4-nitro-1H-indole
CID 5324477
2-cyclopropyl-1-(4-nitro-1H-indol-3-yl)propan-1-one
CID 83155250
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4,4-dimethylpentanoate;ethenol
CID 167476980
2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;2-amino-2-methyl-3-(4-nitro-1H-indol-3-yl)propanoic acid
CID 162088287
3-chloro-4-nitro-1H-indole
CID 12049863
(4-tert-butyl-2,6-dinitrophenyl) 3-(1H-indol-3-yl)propanoate
CID 102068531
tert-butyl 2-(2,3-dinitrophenoxy)acetate
CID 87079023
5-chloro-3-nitro-1H-quinolin-4-one
CID 131861739

Frequently Asked Questions

What is the IUPAC name of (3-nitro-1H-indol-4-yl) 3,3-dimethylbutanoate?
The IUPAC name of (3-nitro-1H-indol-4-yl) 3,3-dimethylbutanoate (CID 90793163) is (3-nitro-1H-indol-4-yl) 3,3-dimethylbutanoate.
What is the SMILES notation for (3-nitro-1H-indol-4-yl) 3,3-dimethylbutanoate?
The canonical SMILES for (3-nitro-1H-indol-4-yl) 3,3-dimethylbutanoate is CC(C)(C)CC(=O)Oc1cccc2[nH]cc([N+](=O)[O-])c12.
What is the InChIKey of (3-nitro-1H-indol-4-yl) 3,3-dimethylbutanoate?
The InChIKey is UQSWBFVHFIYQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-14(2,3)7-12(17)20-11-6-4-5-9-13(11)10(8-15-9)16(18)19/h4-6,8,15H,7H2,1-3H3.
What are the key properties of (3-nitro-1H-indol-4-yl) 3,3-dimethylbutanoate?
(3-nitro-1H-indol-4-yl) 3,3-dimethylbutanoate has a molecular weight of 276.29 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitro-1H-indol-4-yl) 3,3-dimethylbutanoate is sourced from PubChem (CID 90793163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).