5-nitro-3-phenyl-1H-indole-2-carboxylic acid

C15H10N2O4 — CID 700784

IUPAC5-nitro-3-phenyl-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2ccc([N+](=O)[O-])cc2c1-c1ccccc1
InChIInChI=1S/C15H10N2O4/c18-15(19)14-13(9-4-2-1-3-5-9)11-8-10(17(20)21)6-7-12(11)16-14/h1-8,16H,(H,18,19)
InChIKeyBMZNTPXQZKYUKD-UHFFFAOYSA-N
MW282.25 g/mol
LogP3.44
Rot. Bonds3

About 5-nitro-3-phenyl-1H-indole-2-carboxylic acid

5-nitro-3-phenyl-1H-indole-2-carboxylic acid (PubChem CID 700784) has the molecular formula C15H10N2O4 and a molecular weight of 282.25 g/mol. Its IUPAC name is 5-nitro-3-phenyl-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-nitro-3-phenyl-1H-indole-2-carboxylic acid
PubChem CID700784
Molecular FormulaC15H10N2O4
Molecular Weight282.25 g/mol
Exact Mass282.06
IUPAC Name5-nitro-3-phenyl-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2ccc([N+](=O)[O-])cc2c1-c1ccccc1
InChIInChI=1S/C15H10N2O4/c18-15(19)14-13(9-4-2-1-3-5-9)11-8-10(17(20)21)6-7-12(11)16-14/h1-8,16H,(H,18,19)
InChIKeyBMZNTPXQZKYUKD-UHFFFAOYSA-N
XLogP3.44
TPSA96.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 53.44
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

Indole-2-carboxylic acid
CID 72899
5-Fluoroindole-2-carboxylic acid
CID 1820
5-methyl-1H-indole-2-carboxylic acid
CID 259188
7-nitro-1H-indole-2-carboxylic acid
CID 81409
Harman-3-Carboxylic Acid
CID 5406157
2,3,4,9-tetrahydro-1H-carbazole-6-carboxylic acid
CID 729801
5-Nitroindole-2-carboxylic acid
CID 351291
3-methyl-5-nitro-1H-indole-2-carboxylic acid
CID 1078087
3H-Benzo[e]indole-2-carboxylic acid
CID 354966
1-Phenyl-1H-Indole-2-Carboxylic Acid
CID 646116
3-(carboxymethyl)-1H-indole-2-carboxylic acid
CID 672547
3-Methyl-1H-indole-2-carboxylic acid
CID 2752638

Frequently Asked Questions

What is the IUPAC name of 5-nitro-3-phenyl-1H-indole-2-carboxylic acid?
The IUPAC name of 5-nitro-3-phenyl-1H-indole-2-carboxylic acid (CID 700784) is 5-nitro-3-phenyl-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-nitro-3-phenyl-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-nitro-3-phenyl-1H-indole-2-carboxylic acid is O=C(O)c1[nH]c2ccc([N+](=O)[O-])cc2c1-c1ccccc1.
What is the InChIKey of 5-nitro-3-phenyl-1H-indole-2-carboxylic acid?
The InChIKey is BMZNTPXQZKYUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O4/c18-15(19)14-13(9-4-2-1-3-5-9)11-8-10(17(20)21)6-7-12(11)16-14/h1-8,16H,(H,18,19).
What are the key properties of 5-nitro-3-phenyl-1H-indole-2-carboxylic acid?
5-nitro-3-phenyl-1H-indole-2-carboxylic acid has a molecular weight of 282.25 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-3-phenyl-1H-indole-2-carboxylic acid is sourced from PubChem (CID 700784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).