2,3-dimethyl-4-(7-nitro-1H-indol-3-yl)-4-oxobutanoic acid

C14H14N2O5 — CID 103500138

IUPAC2,3-dimethyl-4-(7-nitro-1H-indol-3-yl)-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)c1c[nH]c2c([N+](=O)[O-])cccc12
InChIInChI=1S/C14H14N2O5/c1-7(8(2)14(18)19)13(17)10-6-15-12-9(10)4-3-5-11(12)16(20)21/h3-8,15H,1-2H3,(H,18,19)
InChIKeySICDJHHNRNIYKN-UHFFFAOYSA-N
MW290.27 g/mol
LogP2.62
Rot. Bonds5

About 2,3-dimethyl-4-(7-nitro-1H-indol-3-yl)-4-oxobutanoic acid

2,3-dimethyl-4-(7-nitro-1H-indol-3-yl)-4-oxobutanoic acid (PubChem CID 103500138) has the molecular formula C14H14N2O5 and a molecular weight of 290.27 g/mol. Its IUPAC name is 2,3-dimethyl-4-(7-nitro-1H-indol-3-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-(7-nitro-1H-indol-3-yl)-4-oxobutanoic acid
PubChem CID103500138
Molecular FormulaC14H14N2O5
Molecular Weight290.27 g/mol
Exact Mass290.09
IUPAC Name2,3-dimethyl-4-(7-nitro-1H-indol-3-yl)-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)c1c[nH]c2c([N+](=O)[O-])cccc12
InChIInChI=1S/C14H14N2O5/c1-7(8(2)14(18)19)13(17)10-6-15-12-9(10)4-3-5-11(12)16(20)21/h3-8,15H,1-2H3,(H,18,19)
InChIKeySICDJHHNRNIYKN-UHFFFAOYSA-N
XLogP2.62
TPSA113.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 52.62
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-bromo-1-(7-nitro-1H-indol-3-yl)butan-1-one
CID 114935578
7-nitro-1H-indole-3-carboxamide
CID 57287877
methyl 7-nitro-1H-indole-3-carboxylate
CID 11413351
(2-iodophenyl)-(7-nitro-1H-indol-3-yl)methanone
CID 114935633
(2-bromofuran-3-yl)-(7-nitro-1H-indol-3-yl)methanone
CID 106851417
ethyl 8-nitro-4-oxo-1H-quinoline-3-carboxylate
CID 734639
3-cyclopentyl-1-(7-nitro-1H-indol-3-yl)propan-1-one
CID 114935585
(2R)-1-(1H-indol-3-yl)-2-(2-nitrophenoxy)propan-1-one
CID 7819094
but-2-enedioic acid;7-nitro-3-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole
CID 70211736
(1S)-1-(7-nitro-1H-indol-3-yl)propan-1-amine
CID 104985014
(7-nitro-1H-indol-3-yl)methanamine
CID 76844656
3-(2-methylpropanoyl)-1H-indole-7-carbonitrile
CID 83885759

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-(7-nitro-1H-indol-3-yl)-4-oxobutanoic acid?
The IUPAC name of 2,3-dimethyl-4-(7-nitro-1H-indol-3-yl)-4-oxobutanoic acid (CID 103500138) is 2,3-dimethyl-4-(7-nitro-1H-indol-3-yl)-4-oxobutanoic acid.
What is the SMILES notation for 2,3-dimethyl-4-(7-nitro-1H-indol-3-yl)-4-oxobutanoic acid?
The canonical SMILES for 2,3-dimethyl-4-(7-nitro-1H-indol-3-yl)-4-oxobutanoic acid is CC(C(=O)O)C(C)C(=O)c1c[nH]c2c([N+](=O)[O-])cccc12.
What is the InChIKey of 2,3-dimethyl-4-(7-nitro-1H-indol-3-yl)-4-oxobutanoic acid?
The InChIKey is SICDJHHNRNIYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5/c1-7(8(2)14(18)19)13(17)10-6-15-12-9(10)4-3-5-11(12)16(20)21/h3-8,15H,1-2H3,(H,18,19).
What are the key properties of 2,3-dimethyl-4-(7-nitro-1H-indol-3-yl)-4-oxobutanoic acid?
2,3-dimethyl-4-(7-nitro-1H-indol-3-yl)-4-oxobutanoic acid has a molecular weight of 290.27 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-(7-nitro-1H-indol-3-yl)-4-oxobutanoic acid is sourced from PubChem (CID 103500138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).