methyl 4-[2-(ethylamino)ethylamino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate

C19H22N4O3 — CID 134256971

IUPACmethyl 4-[2-(ethylamino)ethylamino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
SMILESCCNCCNc1ccc(C(=O)OC)c(Oc2cnc3[nH]ccc3c2)c1
InChIInChI=1S/C19H22N4O3/c1-3-20-8-9-21-14-4-5-16(19(24)25-2)17(11-14)26-15-10-13-6-7-22-18(13)23-12-15/h4-7,10-12,20-21H,3,8-9H2,1-2H3,(H,22,23)
InChIKeyOEHICEZQMYGQSC-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.16
Rot. Bonds8

About methyl 4-[2-(ethylamino)ethylamino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate

methyl 4-[2-(ethylamino)ethylamino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate (PubChem CID 134256971) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is methyl 4-[2-(ethylamino)ethylamino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(ethylamino)ethylamino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
PubChem CID134256971
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Namemethyl 4-[2-(ethylamino)ethylamino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
SMILESCCNCCNc1ccc(C(=O)OC)c(Oc2cnc3[nH]ccc3c2)c1
InChIInChI=1S/C19H22N4O3/c1-3-20-8-9-21-14-4-5-16(19(24)25-2)17(11-14)26-15-10-13-6-7-22-18(13)23-12-15/h4-7,10-12,20-21H,3,8-9H2,1-2H3,(H,22,23)
InChIKeyOEHICEZQMYGQSC-UHFFFAOYSA-N
XLogP3.16
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,4-bis(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 169443489
methyl 4-phosphanyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 152853712
1-[4-propan-2-yl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]ethanone
CID 138577920
potassium;methyl 2,4-difluorobenzoate;methyl 4-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate;oxido-oxidooxy-oxophosphanium;potassiopotassium;1H-pyrrolo[2,3-b]pyridin-5-ol
CID 157079017
5-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-1H-pyrrolo[2,3-b]pyridine
CID 158881003
4-[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl-ethylamino]ethylamino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
CID 142285630
methyl 4-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)benzoate
CID 135001424
methyl 4-[4-[(2-bromo-4,4-dimethylcyclohexen-1-yl)methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 164896708
methyl 4-[4-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclohexyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 175097461
methyl 5-piperazin-1-yl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-2-carboxylate
CID 175125687
4-[2-(ethylamino)ethylamino]-2-methylbenzamide
CID 81279586
N-ethyl-1H-pyrrolo[2,3-b]pyridin-5-amine
CID 22273641

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(ethylamino)ethylamino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate?
The IUPAC name of methyl 4-[2-(ethylamino)ethylamino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate (CID 134256971) is methyl 4-[2-(ethylamino)ethylamino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate.
What is the SMILES notation for methyl 4-[2-(ethylamino)ethylamino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate?
The canonical SMILES for methyl 4-[2-(ethylamino)ethylamino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate is CCNCCNc1ccc(C(=O)OC)c(Oc2cnc3[nH]ccc3c2)c1.
What is the InChIKey of methyl 4-[2-(ethylamino)ethylamino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate?
The InChIKey is OEHICEZQMYGQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-3-20-8-9-21-14-4-5-16(19(24)25-2)17(11-14)26-15-10-13-6-7-22-18(13)23-12-15/h4-7,10-12,20-21H,3,8-9H2,1-2H3,(H,22,23).
What are the key properties of methyl 4-[2-(ethylamino)ethylamino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate?
methyl 4-[2-(ethylamino)ethylamino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate has a molecular weight of 354.41 g/mol, XLogP of 3.16, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(ethylamino)ethylamino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate is sourced from PubChem (CID 134256971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).