1-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carboxamide

C23H22N4O4 — CID 46884353

IUPAC1-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carboxamide
SMILESCn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(N3CCC(C(N)=O)CC3)ccnc21
InChIInChI=1S/C23H22N4O4/c1-26-12-14(11-18-21(29)20-16(28)3-2-4-17(20)31-18)19-15(5-8-25-23(19)26)27-9-6-13(7-10-27)22(24)30/h2-5,8,11-13,28H,6-7,9-10H2,1H3,(H2,24,30)/b18-11-
InChIKeyUIILWXMACMFYIS-WQRHYEAKSA-N
MW418.45 g/mol
LogP2.60
Rot. Bonds3

About 1-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carboxamide

1-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carboxamide (PubChem CID 46884353) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is 1-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carboxamide
PubChem CID46884353
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name1-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carboxamide
SMILESCn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(N3CCC(C(N)=O)CC3)ccnc21
InChIInChI=1S/C23H22N4O4/c1-26-12-14(11-18-21(29)20-16(28)3-2-4-17(20)31-18)19-15(5-8-25-23(19)26)27-9-6-13(7-10-27)22(24)30/h2-5,8,11-13,28H,6-7,9-10H2,1H3,(H2,24,30)/b18-11-
InChIKeyUIILWXMACMFYIS-WQRHYEAKSA-N
XLogP2.60
TPSA110.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carboxamide (CID 46884353) is 1-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carboxamide is Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(N3CCC(C(N)=O)CC3)ccnc21.
What is the InChIKey of 1-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carboxamide?
The InChIKey is UIILWXMACMFYIS-WQRHYEAKSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-26-12-14(11-18-21(29)20-16(28)3-2-4-17(20)31-18)19-15(5-8-25-23(19)26)27-9-6-13(7-10-27)22(24)30/h2-5,8,11-13,28H,6-7,9-10H2,1H3,(H2,24,30)/b18-11-.
What are the key properties of 1-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carboxamide?
1-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carboxamide has a molecular weight of 418.45 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 46884353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).