6-(5-nitroindol-1-yl)hexyl pyridine-3-carboxylate

C20H21N3O4 — CID 10904658

IUPAC6-(5-nitroindol-1-yl)hexyl pyridine-3-carboxylate
SMILESO=C(OCCCCCCn1ccc2cc([N+](=O)[O-])ccc21)c1cccnc1
InChIInChI=1S/C20H21N3O4/c24-20(17-6-5-10-21-15-17)27-13-4-2-1-3-11-22-12-9-16-14-18(23(25)26)7-8-19(16)22/h5-10,12,14-15H,1-4,11,13H2
InChIKeyVUOQGPFKDQLJRF-UHFFFAOYSA-N
MW367.41 g/mol
LogP4.36
Rot. Bonds9

About 6-(5-nitroindol-1-yl)hexyl pyridine-3-carboxylate

6-(5-nitroindol-1-yl)hexyl pyridine-3-carboxylate (PubChem CID 10904658) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is 6-(5-nitroindol-1-yl)hexyl pyridine-3-carboxylate.

Molecular Properties

Compound Name6-(5-nitroindol-1-yl)hexyl pyridine-3-carboxylate
PubChem CID10904658
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name6-(5-nitroindol-1-yl)hexyl pyridine-3-carboxylate
SMILESO=C(OCCCCCCn1ccc2cc([N+](=O)[O-])ccc21)c1cccnc1
InChIInChI=1S/C20H21N3O4/c24-20(17-6-5-10-21-15-17)27-13-4-2-1-3-11-22-12-9-16-14-18(23(25)26)7-8-19(16)22/h5-10,12,14-15H,1-4,11,13H2
InChIKeyVUOQGPFKDQLJRF-UHFFFAOYSA-N
XLogP4.36
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze 6-(5-nitroindol-1-yl)hexyl pyridine-3-carboxylate 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

trimethyl-[3-[6-(5-nitroindol-1-yl)hexoxycarbonyl]phenyl]azanium
CID 10940612
6-(5-nitroindol-1-yl)hexan-2-one
CID 62023942
5-(5-nitroindol-1-yl)pentanoic acid
CID 21202644
8-(2-nitrophenoxy)octyl pyridine-3-carboxylate
CID 11624923
1-[3-(2-methoxyethoxy)propyl]-5-nitroindole
CID 103413318
(3,5-dinitrophenyl)methyl pyridine-3-carboxylate
CID 88940674
heptyl pyridine-3-carboxylate
CID 531638
4-(5-nitroindol-1-yl)butanenitrile
CID 116619168
2-(2-methyl-5-nitropyrrol-1-yl)ethyl pyridine-3-carboxylate
CID 22096366
1-[2-(2-methoxyethoxy)ethyl]-5-nitroindole
CID 116619105
[3-[8-(5-methoxyindol-1-yl)octoxycarbonyl]phenyl]-trimethylazanium
CID 10951892
(5-nitroindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate;tritide
CID 158877239

Frequently Asked Questions

What is the IUPAC name of 6-(5-nitroindol-1-yl)hexyl pyridine-3-carboxylate?
The IUPAC name of 6-(5-nitroindol-1-yl)hexyl pyridine-3-carboxylate (CID 10904658) is 6-(5-nitroindol-1-yl)hexyl pyridine-3-carboxylate.
What is the SMILES notation for 6-(5-nitroindol-1-yl)hexyl pyridine-3-carboxylate?
The canonical SMILES for 6-(5-nitroindol-1-yl)hexyl pyridine-3-carboxylate is O=C(OCCCCCCn1ccc2cc([N+](=O)[O-])ccc21)c1cccnc1.
What is the InChIKey of 6-(5-nitroindol-1-yl)hexyl pyridine-3-carboxylate?
The InChIKey is VUOQGPFKDQLJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c24-20(17-6-5-10-21-15-17)27-13-4-2-1-3-11-22-12-9-16-14-18(23(25)26)7-8-19(16)22/h5-10,12,14-15H,1-4,11,13H2.
What are the key properties of 6-(5-nitroindol-1-yl)hexyl pyridine-3-carboxylate?
6-(5-nitroindol-1-yl)hexyl pyridine-3-carboxylate has a molecular weight of 367.41 g/mol, XLogP of 4.36, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-nitroindol-1-yl)hexyl pyridine-3-carboxylate is sourced from PubChem (CID 10904658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).