N-[5-[3-[4-(3-iodophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine-4-carboxamide

C30H24IN7O2 — CID 137054235

About N-[5-[3-[4-(3-iodophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine-4-carboxamide

N-[5-[3-[4-(3-iodophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine-4-carboxamide (PubChem CID 137054235) has the molecular formula C30H24IN7O2 and a molecular weight of 641.47 g/mol. Its IUPAC name is N-[5-[3-[4-(3-iodophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-(3-iodophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine-4-carboxamide
• PubChem CID: 137054235
• Molecular Formula: C30H24IN7O2
• Molecular Weight: 641.47 g/mol
• Exact Mass: 641.10
• IUPAC Name: N-[5-[3-[4-(3-iodophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine-4-carboxamide
• SMILES: O=C(Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6cccc(I)c6)cccc5[nH]4)c3c2)c1)N1CCOCC1
• InChI: InChI=1S/C30H24IN7O2/c31-21-4-1-3-18(11-21)23-5-2-6-26-24(23)14-27(35-26)28-25-13-20(16-33-29(25)37-36-28)19-12-22(17-32-15-19)34-30(39)38-7-9-40-10-8-38/h1-6,11-17,35H,7-10H2,(H,34,39)(H,33,36,37)
• InChIKey: QBKNQAKJHPSLAH-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 111.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.47
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-(3-iodophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine-4-carboxamide?

The IUPAC name of N-[5-[3-[4-(3-iodophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine-4-carboxamide (CID 137054235) is N-[5-[3-[4-(3-iodophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine-4-carboxamide.

What is the SMILES notation for N-[5-[3-[4-(3-iodophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine-4-carboxamide?

The canonical SMILES for N-[5-[3-[4-(3-iodophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine-4-carboxamide is O=C(Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6cccc(I)c6)cccc5[nH]4)c3c2)c1)N1CCOCC1.

What is the InChIKey of N-[5-[3-[4-(3-iodophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine-4-carboxamide?

The InChIKey is QBKNQAKJHPSLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24IN7O2/c31-21-4-1-3-18(11-21)23-5-2-6-26-24(23)14-27(35-26)28-25-13-20(16-33-29(25)37-36-28)19-12-22(17-32-15-19)34-30(39)38-7-9-40-10-8-38/h1-6,11-17,35H,7-10H2,(H,34,39)(H,33,36,37).

What are the key properties of N-[5-[3-[4-(3-iodophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine-4-carboxamide?

N-[5-[3-[4-(3-iodophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine-4-carboxamide has a molecular weight of 641.47 g/mol, XLogP of 6.30, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-(3-iodophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine-4-carboxamide is sourced from PubChem (CID 137054235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).