N-(2-methoxyethyl)-N-methyl-4-[1-methyl-3-[(Z)-[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]benzamide

C34H30N6O5 — CID 69026802

About N-(2-methoxyethyl)-N-methyl-4-[1-methyl-3-[(Z)-[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]benzamide

N-(2-methoxyethyl)-N-methyl-4-[1-methyl-3-[(Z)-[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]benzamide (PubChem CID 69026802) has the molecular formula C34H30N6O5 and a molecular weight of 602.65 g/mol. Its IUPAC name is N-(2-methoxyethyl)-N-methyl-4-[1-methyl-3-[(Z)-[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-(2-methoxyethyl)-N-methyl-4-[1-methyl-3-[(Z)-[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]benzamide
• PubChem CID: 69026802
• Molecular Formula: C34H30N6O5
• Molecular Weight: 602.65 g/mol
• Exact Mass: 602.23
• IUPAC Name: N-(2-methoxyethyl)-N-methyl-4-[1-methyl-3-[(Z)-[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]benzamide
• SMILES: COCCN(C)C(=O)c1ccc(-c2ccnc3c2c(/C=C2\Oc4ccc(NC(=O)Nc5cccnc5)cc4C2=O)cn3C)cc1
• InChI: InChI=1S/C34H30N6O5/c1-39(15-16-44-3)33(42)22-8-6-21(7-9-22)26-12-14-36-32-30(26)23(20-40(32)2)17-29-31(41)27-18-24(10-11-28(27)45-29)37-34(43)38-25-5-4-13-35-19-25/h4-14,17-20H,15-16H2,1-3H3,(H2,37,38,43)/b29-17-
• InChIKey: OJDKWKGWTGGSKM-RHANQZHGSA-N
• XLogP: 5.61
• TPSA: 127.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.65
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-N-methyl-4-[1-methyl-3-[(Z)-[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]benzamide?

The IUPAC name of N-(2-methoxyethyl)-N-methyl-4-[1-methyl-3-[(Z)-[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]benzamide (CID 69026802) is N-(2-methoxyethyl)-N-methyl-4-[1-methyl-3-[(Z)-[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]benzamide.

What is the SMILES notation for N-(2-methoxyethyl)-N-methyl-4-[1-methyl-3-[(Z)-[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]benzamide?

The canonical SMILES for N-(2-methoxyethyl)-N-methyl-4-[1-methyl-3-[(Z)-[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]benzamide is COCCN(C)C(=O)c1ccc(-c2ccnc3c2c(/C=C2\Oc4ccc(NC(=O)Nc5cccnc5)cc4C2=O)cn3C)cc1.

What is the InChIKey of N-(2-methoxyethyl)-N-methyl-4-[1-methyl-3-[(Z)-[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]benzamide?

The InChIKey is OJDKWKGWTGGSKM-RHANQZHGSA-N. The full InChI is InChI=1S/C34H30N6O5/c1-39(15-16-44-3)33(42)22-8-6-21(7-9-22)26-12-14-36-32-30(26)23(20-40(32)2)17-29-31(41)27-18-24(10-11-28(27)45-29)37-34(43)38-25-5-4-13-35-19-25/h4-14,17-20H,15-16H2,1-3H3,(H2,37,38,43)/b29-17-.

What are the key properties of N-(2-methoxyethyl)-N-methyl-4-[1-methyl-3-[(Z)-[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]benzamide?

N-(2-methoxyethyl)-N-methyl-4-[1-methyl-3-[(Z)-[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]benzamide has a molecular weight of 602.65 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyethyl)-N-methyl-4-[1-methyl-3-[(Z)-[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]benzamide is sourced from PubChem (CID 69026802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).