2-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-(3-nitro-2-pyridinyl)guanidine

C17H18N6O3 — CID 100574653

IUPAC2-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-(3-nitro-2-pyridinyl)guanidine
SMILESCOc1ccc2[nH]cc(CC/N=C(\N)Nc3ncccc3[N+](=O)[O-])c2c1
InChIInChI=1S/C17H18N6O3/c1-26-12-4-5-14-13(9-12)11(10-21-14)6-8-20-17(18)22-16-15(23(24)25)3-2-7-19-16/h2-5,7,9-10,21H,6,8H2,1H3,(H3,18,19,20,22)
InChIKeyPXIJMKSOUGIZHR-UHFFFAOYSA-N
MW354.37 g/mol
LogP2.45
Rot. Bonds6

About 2-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-(3-nitro-2-pyridinyl)guanidine

2-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-(3-nitro-2-pyridinyl)guanidine (PubChem CID 100574653) has the molecular formula C17H18N6O3 and a molecular weight of 354.37 g/mol. Its IUPAC name is 2-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-(3-nitro-2-pyridinyl)guanidine.

Molecular Properties

Compound Name2-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-(3-nitro-2-pyridinyl)guanidine
PubChem CID100574653
Molecular FormulaC17H18N6O3
Molecular Weight354.37 g/mol
Exact Mass354.14
IUPAC Name2-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-(3-nitro-2-pyridinyl)guanidine
SMILESCOc1ccc2[nH]cc(CC/N=C(\N)Nc3ncccc3[N+](=O)[O-])c2c1
InChIInChI=1S/C17H18N6O3/c1-26-12-4-5-14-13(9-12)11(10-21-14)6-8-20-17(18)22-16-15(23(24)25)3-2-7-19-16/h2-5,7,9-10,21H,6,8H2,1H3,(H3,18,19,20,22)
InChIKeyPXIJMKSOUGIZHR-UHFFFAOYSA-N
XLogP2.45
TPSA131.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

2-[2-(1H-indol-3-yl)ethyl]-1-(3-nitro-2-pyridinyl)guanidine
CID 100574593
2-[(3-methoxyphenyl)methyl]-1-(3-nitro-2-pyridinyl)guanidine
CID 100574288
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-nitrobenzamide
CID 17271715
2-[2-(1H-indol-3-yl)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111024578
1-(3-nitro-2-pyridinyl)-2-(pyridin-2-ylmethyl)guanidine
CID 100575102
1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 142888234
1-(3-methoxyphenyl)-2-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111092485
N,N-diethyl-2-(5-methoxy-1H-indol-3-yl)ethanamine;2,4,6-trinitrophenol
CID 90472876
N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]acetamide
CID 6493354
N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-nitropyridin-2-amine
CID 9113383
N-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-nitropyridin-2-amine
CID 9113380
7-[2-(5-methoxy-1H-indol-3-yl)ethylamino]quinoline-5,8-dione
CID 57329531

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-(3-nitro-2-pyridinyl)guanidine?
The IUPAC name of 2-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-(3-nitro-2-pyridinyl)guanidine (CID 100574653) is 2-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-(3-nitro-2-pyridinyl)guanidine.
What is the SMILES notation for 2-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-(3-nitro-2-pyridinyl)guanidine?
The canonical SMILES for 2-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-(3-nitro-2-pyridinyl)guanidine is COc1ccc2[nH]cc(CC/N=C(\N)Nc3ncccc3[N+](=O)[O-])c2c1.
What is the InChIKey of 2-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-(3-nitro-2-pyridinyl)guanidine?
The InChIKey is PXIJMKSOUGIZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O3/c1-26-12-4-5-14-13(9-12)11(10-21-14)6-8-20-17(18)22-16-15(23(24)25)3-2-7-19-16/h2-5,7,9-10,21H,6,8H2,1H3,(H3,18,19,20,22).
What are the key properties of 2-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-(3-nitro-2-pyridinyl)guanidine?
2-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-(3-nitro-2-pyridinyl)guanidine has a molecular weight of 354.37 g/mol, XLogP of 2.45, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-(3-nitro-2-pyridinyl)guanidine is sourced from PubChem (CID 100574653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).