N-[3-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-5-iodophenyl]-2-piperidin-4-ylacetamide

C33H29IN6O2S — CID 137086962

About N-[3-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-5-iodophenyl]-2-piperidin-4-ylacetamide

N-[3-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-5-iodophenyl]-2-piperidin-4-ylacetamide (PubChem CID 137086962) has the molecular formula C33H29IN6O2S and a molecular weight of 700.61 g/mol. Its IUPAC name is N-[3-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-5-iodophenyl]-2-piperidin-4-ylacetamide.

Molecular Properties

• Compound Name: N-[3-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-5-iodophenyl]-2-piperidin-4-ylacetamide
• PubChem CID: 137086962
• Molecular Formula: C33H29IN6O2S
• Molecular Weight: 700.61 g/mol
• Exact Mass: 700.11
• IUPAC Name: N-[3-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-5-iodophenyl]-2-piperidin-4-ylacetamide
• SMILES: CC(=O)c1ccc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cc(I)cc(NC(=O)CC7CCNCC7)c6)cc45)cc23)s1
• InChI: InChI=1S/C33H29IN6O2S/c1-18(41)29-4-5-30(43-29)24-8-11-36-33-25(24)17-28(38-33)32-26-15-20(2-3-27(26)39-40-32)21-13-22(34)16-23(14-21)37-31(42)12-19-6-9-35-10-7-19/h2-5,8,11,13-17,19,35H,6-7,9-10,12H2,1H3,(H,36,38)(H,37,42)(H,39,40)
• InChIKey: VAYCZDWHJHRBAF-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 115.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.61
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-5-iodophenyl]-2-piperidin-4-ylacetamide?

The IUPAC name of N-[3-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-5-iodophenyl]-2-piperidin-4-ylacetamide (CID 137086962) is N-[3-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-5-iodophenyl]-2-piperidin-4-ylacetamide.

What is the SMILES notation for N-[3-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-5-iodophenyl]-2-piperidin-4-ylacetamide?

The canonical SMILES for N-[3-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-5-iodophenyl]-2-piperidin-4-ylacetamide is CC(=O)c1ccc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cc(I)cc(NC(=O)CC7CCNCC7)c6)cc45)cc23)s1.

What is the InChIKey of N-[3-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-5-iodophenyl]-2-piperidin-4-ylacetamide?

The InChIKey is VAYCZDWHJHRBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29IN6O2S/c1-18(41)29-4-5-30(43-29)24-8-11-36-33-25(24)17-28(38-33)32-26-15-20(2-3-27(26)39-40-32)21-13-22(34)16-23(14-21)37-31(42)12-19-6-9-35-10-7-19/h2-5,8,11,13-17,19,35H,6-7,9-10,12H2,1H3,(H,36,38)(H,37,42)(H,39,40).

What are the key properties of N-[3-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-5-iodophenyl]-2-piperidin-4-ylacetamide?

N-[3-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-5-iodophenyl]-2-piperidin-4-ylacetamide has a molecular weight of 700.61 g/mol, XLogP of 7.64, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-5-iodophenyl]-2-piperidin-4-ylacetamide is sourced from PubChem (CID 137086962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).