1-(4-methyl-3-nitrophenyl)indole-2-carboxylic acid

C16H12N2O4 — CID 69378829

IUPAC1-(4-methyl-3-nitrophenyl)indole-2-carboxylic acid
SMILESCc1ccc(-n2c(C(=O)O)cc3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12N2O4/c1-10-6-7-12(9-14(10)18(21)22)17-13-5-3-2-4-11(13)8-15(17)16(19)20/h2-9H,1H3,(H,19,20)
InChIKeyCSERRKFGPZHEND-UHFFFAOYSA-N
MW296.28 g/mol
LogP3.55
Rot. Bonds3

About 1-(4-methyl-3-nitrophenyl)indole-2-carboxylic acid

1-(4-methyl-3-nitrophenyl)indole-2-carboxylic acid (PubChem CID 69378829) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is 1-(4-methyl-3-nitrophenyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-methyl-3-nitrophenyl)indole-2-carboxylic acid
PubChem CID69378829
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Name1-(4-methyl-3-nitrophenyl)indole-2-carboxylic acid
SMILESCc1ccc(-n2c(C(=O)O)cc3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12N2O4/c1-10-6-7-12(9-14(10)18(21)22)17-13-5-3-2-4-11(13)8-15(17)16(19)20/h2-9H,1H3,(H,19,20)
InChIKeyCSERRKFGPZHEND-UHFFFAOYSA-N
XLogP3.55
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 53.55
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'}

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Related Compounds

1-(4-methyl-3-nitrophenyl)pyrrole
CID 883573
5-methyl-1-(4-methyl-3-nitrophenyl)triazole-4-carboxylic acid
CID 43381114
1-(4-methyl-3-nitrophenyl)piperidin-4-amine
CID 62910930
1-methyl-2-nitro-4-phenylbenzene
CID 12909826
3-methyl-1-(4-methyl-3-nitrophenyl)piperidine-3-carboxylic acid
CID 63135576
1-(3,5-dimethylphenyl)indole-2-carboxamide
CID 175028447
1-(4-methyl-3-nitrophenyl)-3-phenylpropane-1,3-dione
CID 43138906
2-[3-methyl-1-(4-methyl-3-nitrophenyl)azetidin-3-yl]oxyacetic acid
CID 102658018
5-ethyl-1-(4-methyl-3-nitrophenyl)triazole-4-carboxylic acid
CID 43381113
(Z)-2-cyano-3-[2,5-dimethyl-1-(4-methyl-3-nitrophenyl)pyrrol-3-yl]-N-phenylprop-2-enamide
CID 1352288
1-(4-methyl-3-nitrophenyl)-3-naphthalen-2-ylurea
CID 6611556
bis(4-methyl-3-nitrophenyl)methanone
CID 2259929

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-3-nitrophenyl)indole-2-carboxylic acid?
The IUPAC name of 1-(4-methyl-3-nitrophenyl)indole-2-carboxylic acid (CID 69378829) is 1-(4-methyl-3-nitrophenyl)indole-2-carboxylic acid.
What is the SMILES notation for 1-(4-methyl-3-nitrophenyl)indole-2-carboxylic acid?
The canonical SMILES for 1-(4-methyl-3-nitrophenyl)indole-2-carboxylic acid is Cc1ccc(-n2c(C(=O)O)cc3ccccc32)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-methyl-3-nitrophenyl)indole-2-carboxylic acid?
The InChIKey is CSERRKFGPZHEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4/c1-10-6-7-12(9-14(10)18(21)22)17-13-5-3-2-4-11(13)8-15(17)16(19)20/h2-9H,1H3,(H,19,20).
What are the key properties of 1-(4-methyl-3-nitrophenyl)indole-2-carboxylic acid?
1-(4-methyl-3-nitrophenyl)indole-2-carboxylic acid has a molecular weight of 296.28 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-3-nitrophenyl)indole-2-carboxylic acid is sourced from PubChem (CID 69378829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).