3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-6-[2-(propan-2-ylamino)pyrimidin-5-yl]-1H-indol-2-ol

C33H34N6O — CID 135927202

About 3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-6-[2-(propan-2-ylamino)pyrimidin-5-yl]-1H-indol-2-ol

3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-6-[2-(propan-2-ylamino)pyrimidin-5-yl]-1H-indol-2-ol (PubChem CID 135927202) has the molecular formula C33H34N6O and a molecular weight of 530.68 g/mol. Its IUPAC name is 3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-6-[2-(propan-2-ylamino)pyrimidin-5-yl]-1H-indol-2-ol.

Molecular Properties

• Compound Name: 3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-6-[2-(propan-2-ylamino)pyrimidin-5-yl]-1H-indol-2-ol
• PubChem CID: 135927202
• Molecular Formula: C33H34N6O
• Molecular Weight: 530.68 g/mol
• Exact Mass: 530.28
• IUPAC Name: 3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-6-[2-(propan-2-ylamino)pyrimidin-5-yl]-1H-indol-2-ol
• SMILES: CC(C)Nc1ncc(-c2ccc3c(/C(=N/c4ccc(CN5CCCC5)cc4)c4ccccc4)c(O)[nH]c3c2)cn1
• InChI: InChI=1S/C33H34N6O/c1-22(2)36-33-34-19-26(20-35-33)25-12-15-28-29(18-25)38-32(40)30(28)31(24-8-4-3-5-9-24)37-27-13-10-23(11-14-27)21-39-16-6-7-17-39/h3-5,8-15,18-20,22,38,40H,6-7,16-17,21H2,1-2H3,(H,34,35,36)/b37-31+
• InChIKey: DOICXYKTTSOYFI-USLOJTSYSA-N
• XLogP: 6.92
• TPSA: 89.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.68
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-6-[2-(propan-2-ylamino)pyrimidin-5-yl]-1H-indol-2-ol?

The IUPAC name of 3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-6-[2-(propan-2-ylamino)pyrimidin-5-yl]-1H-indol-2-ol (CID 135927202) is 3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-6-[2-(propan-2-ylamino)pyrimidin-5-yl]-1H-indol-2-ol.

What is the SMILES notation for 3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-6-[2-(propan-2-ylamino)pyrimidin-5-yl]-1H-indol-2-ol?

The canonical SMILES for 3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-6-[2-(propan-2-ylamino)pyrimidin-5-yl]-1H-indol-2-ol is CC(C)Nc1ncc(-c2ccc3c(/C(=N/c4ccc(CN5CCCC5)cc4)c4ccccc4)c(O)[nH]c3c2)cn1.

What is the InChIKey of 3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-6-[2-(propan-2-ylamino)pyrimidin-5-yl]-1H-indol-2-ol?

The InChIKey is DOICXYKTTSOYFI-USLOJTSYSA-N. The full InChI is InChI=1S/C33H34N6O/c1-22(2)36-33-34-19-26(20-35-33)25-12-15-28-29(18-25)38-32(40)30(28)31(24-8-4-3-5-9-24)37-27-13-10-23(11-14-27)21-39-16-6-7-17-39/h3-5,8-15,18-20,22,38,40H,6-7,16-17,21H2,1-2H3,(H,34,35,36)/b37-31+.

What are the key properties of 3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-6-[2-(propan-2-ylamino)pyrimidin-5-yl]-1H-indol-2-ol?

3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-6-[2-(propan-2-ylamino)pyrimidin-5-yl]-1H-indol-2-ol has a molecular weight of 530.68 g/mol, XLogP of 6.92, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-6-[2-(propan-2-ylamino)pyrimidin-5-yl]-1H-indol-2-ol is sourced from PubChem (CID 135927202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).