2-methyl-2-(5-nitro-1H-indol-2-yl)pentanoic acid

C14H16N2O4 — CID 118322158

IUPAC2-methyl-2-(5-nitro-1H-indol-2-yl)pentanoic acid
SMILESCCCC(C)(C(=O)O)c1cc2cc([N+](=O)[O-])ccc2[nH]1
InChIInChI=1S/C14H16N2O4/c1-3-6-14(2,13(17)18)12-8-9-7-10(16(19)20)4-5-11(9)15-12/h4-5,7-8,15H,3,6H2,1-2H3,(H,17,18)
InChIKeySRNXIOAAWLXRFV-UHFFFAOYSA-N
MW276.29 g/mol
LogP3.22
Rot. Bonds5

About 2-methyl-2-(5-nitro-1H-indol-2-yl)pentanoic acid

2-methyl-2-(5-nitro-1H-indol-2-yl)pentanoic acid (PubChem CID 118322158) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 2-methyl-2-(5-nitro-1H-indol-2-yl)pentanoic acid.

Molecular Properties

Compound Name2-methyl-2-(5-nitro-1H-indol-2-yl)pentanoic acid
PubChem CID118322158
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name2-methyl-2-(5-nitro-1H-indol-2-yl)pentanoic acid
SMILESCCCC(C)(C(=O)O)c1cc2cc([N+](=O)[O-])ccc2[nH]1
InChIInChI=1S/C14H16N2O4/c1-3-6-14(2,13(17)18)12-8-9-7-10(16(19)20)4-5-11(9)15-12/h4-5,7-8,15H,3,6H2,1-2H3,(H,17,18)
InChIKeySRNXIOAAWLXRFV-UHFFFAOYSA-N
XLogP3.22
TPSA96.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 53.22
H-Bond Donors ≤ 52
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

5-nitro-2-propyl-1H-indole
CID 12026883
2-methyl-2-[(3-nitrophenyl)methyl]pentanoic acid
CID 55106772
ethyl 2-(5-nitro-1H-indol-2-yl)acetate
CID 101024398
2-amino-N-(2-chloro-5-nitrophenyl)-2-methylpentanamide
CID 60846513
2-methyl-1-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-2-ol
CID 107094506
ethane;2-methoxy-2-methylpropane;5-nitro-1H-indole-2-carbaldehyde
CID 144901527
2-methyl-2-[[2-(3-nitrophenoxy)acetyl]amino]pentanoic acid
CID 119191900
2-fluoro-N-(2-methylpentan-2-yl)-5-nitrobenzamide
CID 52804730
phenyl 2-(6-fluoro-5-nitro-1H-indol-2-yl)-2-methylbutanoate
CID 174639419
2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-2-methylpentanoic acid
CID 120517024
sodium;ethyl 2-(1H-indol-2-yl)propanoate;ethyl 2-(5-nitro-1H-indol-2-yl)propanoate;methane;oxido nitrite
CID 160883044
2-[2-(4-nitrophenoxy)propan-2-yl]-1H-indole
CID 126491644

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(5-nitro-1H-indol-2-yl)pentanoic acid?
The IUPAC name of 2-methyl-2-(5-nitro-1H-indol-2-yl)pentanoic acid (CID 118322158) is 2-methyl-2-(5-nitro-1H-indol-2-yl)pentanoic acid.
What is the SMILES notation for 2-methyl-2-(5-nitro-1H-indol-2-yl)pentanoic acid?
The canonical SMILES for 2-methyl-2-(5-nitro-1H-indol-2-yl)pentanoic acid is CCCC(C)(C(=O)O)c1cc2cc([N+](=O)[O-])ccc2[nH]1.
What is the InChIKey of 2-methyl-2-(5-nitro-1H-indol-2-yl)pentanoic acid?
The InChIKey is SRNXIOAAWLXRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-3-6-14(2,13(17)18)12-8-9-7-10(16(19)20)4-5-11(9)15-12/h4-5,7-8,15H,3,6H2,1-2H3,(H,17,18).
What are the key properties of 2-methyl-2-(5-nitro-1H-indol-2-yl)pentanoic acid?
2-methyl-2-(5-nitro-1H-indol-2-yl)pentanoic acid has a molecular weight of 276.29 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(5-nitro-1H-indol-2-yl)pentanoic acid is sourced from PubChem (CID 118322158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).