2-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid

C19H18N2O5 — CID 119108593

IUPAC2-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
SMILESCc1ccc(NC(=O)CC2(C(=O)O)Cc3ccccc3C2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H18N2O5/c1-12-6-7-15(8-16(12)21(25)26)20-17(22)11-19(18(23)24)9-13-4-2-3-5-14(13)10-19/h2-8H,9-11H2,1H3,(H,20,22)(H,23,24)
InChIKeyPELPMOPARIEGFB-UHFFFAOYSA-N
MW354.36 g/mol
LogP3.10
Rot. Bonds5

About 2-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid

2-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid (PubChem CID 119108593) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is 2-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
PubChem CID119108593
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name2-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
SMILESCc1ccc(NC(=O)CC2(C(=O)O)Cc3ccccc3C2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H18N2O5/c1-12-6-7-15(8-16(12)21(25)26)20-17(22)11-19(18(23)24)9-13-4-2-3-5-14(13)10-19/h2-8H,9-11H2,1H3,(H,20,22)(H,23,24)
InChIKeyPELPMOPARIEGFB-UHFFFAOYSA-N
XLogP3.10
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.10
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'}

Analyze 2-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid 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

N-(4-methyl-3-nitrophenyl)-2-phenylsulfanylacetamide
CID 2206801
2-[2-[5-(cyclopropanecarbonylamino)-2-methylanilino]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 119108665
N-(4-methyl-3-nitrophenyl)-2-naphthalen-2-ylacetamide
CID 26575746
4-methyl-N-(4-methyl-3-nitrophenyl)pentanamide
CID 39753327
4-chloro-N-(4-methyl-3-nitrophenyl)butanamide
CID 4067573
N-(4-methyl-3-nitrophenyl)-2-(2-methylpyridin-1-ium-1-yl)acetamide chloride
CID 17384152
ethane;N-(4-methyl-3-nitrophenyl)-2,2-diphenylacetamide
CID 143201282
1-(4-methyl-3-nitroanilino)cyclohexane-1-carboxylic acid
CID 62911078
N-(4-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604937
N-(4-methyl-3-nitrophenyl)-2-(4-nitrophenoxy)acetamide
CID 2632419
1-(aminomethyl)-N-(4-methyl-3-nitrophenyl)cyclobutane-1-carboxamide
CID 115447360
2-(3-methylazetidin-3-yl)oxy-N-(4-methyl-3-nitrophenyl)acetamide
CID 102610693

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid?
The IUPAC name of 2-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid (CID 119108593) is 2-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid.
What is the SMILES notation for 2-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid?
The canonical SMILES for 2-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid is Cc1ccc(NC(=O)CC2(C(=O)O)Cc3ccccc3C2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid?
The InChIKey is PELPMOPARIEGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5/c1-12-6-7-15(8-16(12)21(25)26)20-17(22)11-19(18(23)24)9-13-4-2-3-5-14(13)10-19/h2-8H,9-11H2,1H3,(H,20,22)(H,23,24).
What are the key properties of 2-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid?
2-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 354.36 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 119108593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).