5-(5-nitroindol-1-yl)pentanoic acid

C13H14N2O4 — CID 21202644

IUPAC5-(5-nitroindol-1-yl)pentanoic acid
SMILESO=C(O)CCCCn1ccc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C13H14N2O4/c16-13(17)3-1-2-7-14-8-6-10-9-11(15(18)19)4-5-12(10)14/h4-6,8-9H,1-3,7H2,(H,16,17)
InChIKeyFJXQGXQWLCKILI-UHFFFAOYSA-N
MW262.27 g/mol
LogP2.80
Rot. Bonds6

About 5-(5-nitroindol-1-yl)pentanoic acid

5-(5-nitroindol-1-yl)pentanoic acid (PubChem CID 21202644) has the molecular formula C13H14N2O4 and a molecular weight of 262.27 g/mol. Its IUPAC name is 5-(5-nitroindol-1-yl)pentanoic acid.

Molecular Properties

Compound Name5-(5-nitroindol-1-yl)pentanoic acid
PubChem CID21202644
Molecular FormulaC13H14N2O4
Molecular Weight262.27 g/mol
Exact Mass262.10
IUPAC Name5-(5-nitroindol-1-yl)pentanoic acid
SMILESO=C(O)CCCCn1ccc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C13H14N2O4/c16-13(17)3-1-2-7-14-8-6-10-9-11(15(18)19)4-5-12(10)14/h4-6,8-9H,1-3,7H2,(H,16,17)
InChIKeyFJXQGXQWLCKILI-UHFFFAOYSA-N
XLogP2.80
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(5-nitroindol-1-yl)hexan-2-one
CID 62023942
4-(5-nitroindol-1-yl)butanenitrile
CID 116619168
1-(4-azidobutyl)-5-nitroindole
CID 123221033
5-(5-bromoindol-1-yl)pentanoic acid
CID 43152065
1-[3-(2-methoxyethoxy)propyl]-5-nitroindole
CID 103413318
tert-butyl N-[3-(5-nitroindol-1-yl)propyl]carbamate
CID 129185889
5-nitro-1-(2-pyrrolidin-1-ylethyl)indole
CID 11402695
N-methyl-2-(5-nitroindol-1-yl)acetamide
CID 47460620
1-(5-nitroindol-1-yl)butan-2-one
CID 62041234
1-[2-(2-methoxyethoxy)ethyl]-5-nitroindole
CID 116619105
1-(2-butoxyethyl)-5-nitroindole
CID 116619151
1-(5-nitroindol-1-yl)propan-2-ol
CID 116619106

Frequently Asked Questions

What is the IUPAC name of 5-(5-nitroindol-1-yl)pentanoic acid?
The IUPAC name of 5-(5-nitroindol-1-yl)pentanoic acid (CID 21202644) is 5-(5-nitroindol-1-yl)pentanoic acid.
What is the SMILES notation for 5-(5-nitroindol-1-yl)pentanoic acid?
The canonical SMILES for 5-(5-nitroindol-1-yl)pentanoic acid is O=C(O)CCCCn1ccc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 5-(5-nitroindol-1-yl)pentanoic acid?
The InChIKey is FJXQGXQWLCKILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c16-13(17)3-1-2-7-14-8-6-10-9-11(15(18)19)4-5-12(10)14/h4-6,8-9H,1-3,7H2,(H,16,17).
What are the key properties of 5-(5-nitroindol-1-yl)pentanoic acid?
5-(5-nitroindol-1-yl)pentanoic acid has a molecular weight of 262.27 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-nitroindol-1-yl)pentanoic acid is sourced from PubChem (CID 21202644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).