6-N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-nitropyridine-2,6-diamine

C15H14ClN5O2 — CID 67696833

IUPAC6-N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-nitropyridine-2,6-diamine
SMILESNc1nc(NCCc2c[nH]c3ccc(Cl)cc23)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H14ClN5O2/c16-10-1-2-12-11(7-10)9(8-19-12)5-6-18-14-4-3-13(21(22)23)15(17)20-14/h1-4,7-8,19H,5-6H2,(H3,17,18,20)
InChIKeyHJUNWTIWVLUXMI-UHFFFAOYSA-N
MW331.76 g/mol
LogP3.36
Rot. Bonds5

About 6-N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-nitropyridine-2,6-diamine

6-N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-nitropyridine-2,6-diamine (PubChem CID 67696833) has the molecular formula C15H14ClN5O2 and a molecular weight of 331.76 g/mol. Its IUPAC name is 6-N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name6-N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-nitropyridine-2,6-diamine
PubChem CID67696833
Molecular FormulaC15H14ClN5O2
Molecular Weight331.76 g/mol
Exact Mass331.08
IUPAC Name6-N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-nitropyridine-2,6-diamine
SMILESNc1nc(NCCc2c[nH]c3ccc(Cl)cc23)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H14ClN5O2/c16-10-1-2-12-11(7-10)9(8-19-12)5-6-18-14-4-3-13(21(22)23)15(17)20-14/h1-4,7-8,19H,5-6H2,(H3,17,18,20)
InChIKeyHJUNWTIWVLUXMI-UHFFFAOYSA-N
XLogP3.36
TPSA109.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-nitropyridine-2,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-nitropyridine-2,6-diamine?
The IUPAC name of 6-N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-nitropyridine-2,6-diamine (CID 67696833) is 6-N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 6-N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-nitropyridine-2,6-diamine?
The canonical SMILES for 6-N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-nitropyridine-2,6-diamine is Nc1nc(NCCc2c[nH]c3ccc(Cl)cc23)ccc1[N+](=O)[O-].
What is the InChIKey of 6-N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-nitropyridine-2,6-diamine?
The InChIKey is HJUNWTIWVLUXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5O2/c16-10-1-2-12-11(7-10)9(8-19-12)5-6-18-14-4-3-13(21(22)23)15(17)20-14/h1-4,7-8,19H,5-6H2,(H3,17,18,20).
What are the key properties of 6-N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-nitropyridine-2,6-diamine?
6-N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-nitropyridine-2,6-diamine has a molecular weight of 331.76 g/mol, XLogP of 3.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 67696833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).