ethyl 4-[6-[(1-methylpiperidine-4-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoate

C23H26N4O3 — CID 168925451

IUPACethyl 4-[6-[(1-methylpiperidine-4-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2c[nH]c3nc(NC(=O)C4CCN(C)CC4)ccc23)cc1
InChIInChI=1S/C23H26N4O3/c1-3-30-23(29)17-6-4-15(5-7-17)19-14-24-21-18(19)8-9-20(25-21)26-22(28)16-10-12-27(2)13-11-16/h4-9,14,16H,3,10-13H2,1-2H3,(H2,24,25,26,28)
InChIKeyWGQWKHZKRIMTEI-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.69
Rot. Bonds5

About ethyl 4-[6-[(1-methylpiperidine-4-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoate

ethyl 4-[6-[(1-methylpiperidine-4-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoate (PubChem CID 168925451) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is ethyl 4-[6-[(1-methylpiperidine-4-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[6-[(1-methylpiperidine-4-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoate
PubChem CID168925451
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Nameethyl 4-[6-[(1-methylpiperidine-4-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2c[nH]c3nc(NC(=O)C4CCN(C)CC4)ccc23)cc1
InChIInChI=1S/C23H26N4O3/c1-3-30-23(29)17-6-4-15(5-7-17)19-14-24-21-18(19)8-9-20(25-21)26-22(28)16-10-12-27(2)13-11-16/h4-9,14,16H,3,10-13H2,1-2H3,(H2,24,25,26,28)
InChIKeyWGQWKHZKRIMTEI-UHFFFAOYSA-N
XLogP3.69
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-[(1-methylpiperidine-4-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoate?
The IUPAC name of ethyl 4-[6-[(1-methylpiperidine-4-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoate (CID 168925451) is ethyl 4-[6-[(1-methylpiperidine-4-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoate.
What is the SMILES notation for ethyl 4-[6-[(1-methylpiperidine-4-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoate?
The canonical SMILES for ethyl 4-[6-[(1-methylpiperidine-4-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoate is CCOC(=O)c1ccc(-c2c[nH]c3nc(NC(=O)C4CCN(C)CC4)ccc23)cc1.
What is the InChIKey of ethyl 4-[6-[(1-methylpiperidine-4-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoate?
The InChIKey is WGQWKHZKRIMTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-3-30-23(29)17-6-4-15(5-7-17)19-14-24-21-18(19)8-9-20(25-21)26-22(28)16-10-12-27(2)13-11-16/h4-9,14,16H,3,10-13H2,1-2H3,(H2,24,25,26,28).
What are the key properties of ethyl 4-[6-[(1-methylpiperidine-4-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoate?
ethyl 4-[6-[(1-methylpiperidine-4-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoate has a molecular weight of 406.49 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-[(1-methylpiperidine-4-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoate is sourced from PubChem (CID 168925451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).