5-nitro-1-(3-phenylpropyl)indole-2-carboxylic acid

C18H16N2O4 — CID 164610001

IUPAC5-nitro-1-(3-phenylpropyl)indole-2-carboxylic acid
SMILESO=C(O)c1cc2cc([N+](=O)[O-])ccc2n1CCCc1ccccc1
InChIInChI=1S/C18H16N2O4/c21-18(22)17-12-14-11-15(20(23)24)8-9-16(14)19(17)10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11-12H,4,7,10H2,(H,21,22)
InChIKeyBXJHMPCGGVMMRE-UHFFFAOYSA-N
MW324.34 g/mol
LogP3.88
Rot. Bonds6

About 5-nitro-1-(3-phenylpropyl)indole-2-carboxylic acid

5-nitro-1-(3-phenylpropyl)indole-2-carboxylic acid (PubChem CID 164610001) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 5-nitro-1-(3-phenylpropyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name5-nitro-1-(3-phenylpropyl)indole-2-carboxylic acid
PubChem CID164610001
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name5-nitro-1-(3-phenylpropyl)indole-2-carboxylic acid
SMILESO=C(O)c1cc2cc([N+](=O)[O-])ccc2n1CCCc1ccccc1
InChIInChI=1S/C18H16N2O4/c21-18(22)17-12-14-11-15(20(23)24)8-9-16(14)19(17)10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11-12H,4,7,10H2,(H,21,22)
InChIKeyBXJHMPCGGVMMRE-UHFFFAOYSA-N
XLogP3.88
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.88
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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Frequently Asked Questions

What is the IUPAC name of 5-nitro-1-(3-phenylpropyl)indole-2-carboxylic acid?
The IUPAC name of 5-nitro-1-(3-phenylpropyl)indole-2-carboxylic acid (CID 164610001) is 5-nitro-1-(3-phenylpropyl)indole-2-carboxylic acid.
What is the SMILES notation for 5-nitro-1-(3-phenylpropyl)indole-2-carboxylic acid?
The canonical SMILES for 5-nitro-1-(3-phenylpropyl)indole-2-carboxylic acid is O=C(O)c1cc2cc([N+](=O)[O-])ccc2n1CCCc1ccccc1.
What is the InChIKey of 5-nitro-1-(3-phenylpropyl)indole-2-carboxylic acid?
The InChIKey is BXJHMPCGGVMMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c21-18(22)17-12-14-11-15(20(23)24)8-9-16(14)19(17)10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11-12H,4,7,10H2,(H,21,22).
What are the key properties of 5-nitro-1-(3-phenylpropyl)indole-2-carboxylic acid?
5-nitro-1-(3-phenylpropyl)indole-2-carboxylic acid has a molecular weight of 324.34 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1-(3-phenylpropyl)indole-2-carboxylic acid is sourced from PubChem (CID 164610001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).