[4-[1-(2-methoxyethyl)-5-nitropyrrolo[2,3-b]pyridin-2-yl]phenyl]methanamine

C17H18N4O3 — CID 151954847

IUPAC[4-[1-(2-methoxyethyl)-5-nitropyrrolo[2,3-b]pyridin-2-yl]phenyl]methanamine
SMILESCOCCn1c(-c2ccc(CN)cc2)cc2cc([N+](=O)[O-])cnc21
InChIInChI=1S/C17H18N4O3/c1-24-7-6-20-16(13-4-2-12(10-18)3-5-13)9-14-8-15(21(22)23)11-19-17(14)20/h2-5,8-9,11H,6-7,10,18H2,1H3
InChIKeyTXKLYOASPXJAOY-UHFFFAOYSA-N
MW326.36 g/mol
LogP2.72
Rot. Bonds6

About [4-[1-(2-methoxyethyl)-5-nitropyrrolo[2,3-b]pyridin-2-yl]phenyl]methanamine

[4-[1-(2-methoxyethyl)-5-nitropyrrolo[2,3-b]pyridin-2-yl]phenyl]methanamine (PubChem CID 151954847) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is [4-[1-(2-methoxyethyl)-5-nitropyrrolo[2,3-b]pyridin-2-yl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[1-(2-methoxyethyl)-5-nitropyrrolo[2,3-b]pyridin-2-yl]phenyl]methanamine
PubChem CID151954847
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name[4-[1-(2-methoxyethyl)-5-nitropyrrolo[2,3-b]pyridin-2-yl]phenyl]methanamine
SMILESCOCCn1c(-c2ccc(CN)cc2)cc2cc([N+](=O)[O-])cnc21
InChIInChI=1S/C17H18N4O3/c1-24-7-6-20-16(13-4-2-12(10-18)3-5-13)9-14-8-15(21(22)23)11-19-17(14)20/h2-5,8-9,11H,6-7,10,18H2,1H3
InChIKeyTXKLYOASPXJAOY-UHFFFAOYSA-N
XLogP2.72
TPSA96.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[1-(2-methoxyethyl)-5-nitropyrrolo[2,3-b]pyridin-2-yl]phenyl]methanamine 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

1-ethyl-2-(4-fluorophenyl)-5-nitropyrrolo[2,3-b]pyridine
CID 67284498
3-(aminomethyl)-1-(2-methoxyethyl)-6-(3-nitrophenyl)pyridin-2-one
CID 82517042
1-ethyl-3-hydroxy-6-nitro-1,8-naphthyridin-2-one
CID 170629377
3-(2-methoxyethyl)-2-(4-methoxyphenyl)-6-nitroquinazolin-4-one
CID 162429363
[3-(2-methoxyethoxy)-4-nitrophenyl]methanamine
CID 62115319
3-(2-methoxyethyl)-6-nitro-2-propan-2-ylquinazolin-4-one
CID 162429417
3-(2-methoxyethyl)-6-nitro-1-[(4-nitrophenyl)methyl]quinazoline-2,4-dione
CID 168952922
(3-nitroquinolin-7-yl)methanesulfinate
CID 174560872
N-[[4-(aminomethyl)phenyl]methyl]-3-bromo-5-nitropyridin-2-amine
CID 81090772
[3-(3-methoxypropoxy)-4-nitrophenyl]methanamine
CID 62116550
1-(2-methoxyethyl)-7-(3-nitrophenyl)-4-oxo-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid
CID 44823626
potassium;2-[3-(2-methoxyethoxy)phenyl]-5-nitro-1H-pyrrolo[2,3-b]pyridine;2-methylpropan-2-olate
CID 69109687

Frequently Asked Questions

What is the IUPAC name of [4-[1-(2-methoxyethyl)-5-nitropyrrolo[2,3-b]pyridin-2-yl]phenyl]methanamine?
The IUPAC name of [4-[1-(2-methoxyethyl)-5-nitropyrrolo[2,3-b]pyridin-2-yl]phenyl]methanamine (CID 151954847) is [4-[1-(2-methoxyethyl)-5-nitropyrrolo[2,3-b]pyridin-2-yl]phenyl]methanamine.
What is the SMILES notation for [4-[1-(2-methoxyethyl)-5-nitropyrrolo[2,3-b]pyridin-2-yl]phenyl]methanamine?
The canonical SMILES for [4-[1-(2-methoxyethyl)-5-nitropyrrolo[2,3-b]pyridin-2-yl]phenyl]methanamine is COCCn1c(-c2ccc(CN)cc2)cc2cc([N+](=O)[O-])cnc21.
What is the InChIKey of [4-[1-(2-methoxyethyl)-5-nitropyrrolo[2,3-b]pyridin-2-yl]phenyl]methanamine?
The InChIKey is TXKLYOASPXJAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-24-7-6-20-16(13-4-2-12(10-18)3-5-13)9-14-8-15(21(22)23)11-19-17(14)20/h2-5,8-9,11H,6-7,10,18H2,1H3.
What are the key properties of [4-[1-(2-methoxyethyl)-5-nitropyrrolo[2,3-b]pyridin-2-yl]phenyl]methanamine?
[4-[1-(2-methoxyethyl)-5-nitropyrrolo[2,3-b]pyridin-2-yl]phenyl]methanamine has a molecular weight of 326.36 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(2-methoxyethyl)-5-nitropyrrolo[2,3-b]pyridin-2-yl]phenyl]methanamine is sourced from PubChem (CID 151954847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).