4-[3-[[1-amino-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-(1,1-difluoroprop-2-enoxy)phenyl]-N-tert-butyl-2-chlorobenzamide

C32H33ClF2N4O3 — CID 162554170

About 4-[3-[[1-amino-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-(1,1-difluoroprop-2-enoxy)phenyl]-N-tert-butyl-2-chlorobenzamide

4-[3-[[1-amino-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-(1,1-difluoroprop-2-enoxy)phenyl]-N-tert-butyl-2-chlorobenzamide (PubChem CID 162554170) has the molecular formula C32H33ClF2N4O3 and a molecular weight of 595.09 g/mol. Its IUPAC name is 4-[3-[[1-amino-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-(1,1-difluoroprop-2-enoxy)phenyl]-N-tert-butyl-2-chlorobenzamide.

Molecular Properties

• Compound Name: 4-[3-[[1-amino-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-(1,1-difluoroprop-2-enoxy)phenyl]-N-tert-butyl-2-chlorobenzamide
• PubChem CID: 162554170
• Molecular Formula: C32H33ClF2N4O3
• Molecular Weight: 595.09 g/mol
• Exact Mass: 594.22
• IUPAC Name: 4-[3-[[1-amino-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-(1,1-difluoroprop-2-enoxy)phenyl]-N-tert-butyl-2-chlorobenzamide
• SMILES: C=CC(F)(F)Oc1ccc(-c2ccc(C(=O)NC(C)(C)C)c(Cl)c2)cc1C(=O)NC(CN)Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C32H33ClF2N4O3/c1-5-32(34,35)42-28-13-11-19(20-10-12-24(26(33)16-20)30(41)39-31(2,3)4)15-25(28)29(40)38-22(17-36)14-21-18-37-27-9-7-6-8-23(21)27/h5-13,15-16,18,22,37H,1,14,17,36H2,2-4H3,(H,38,40)(H,39,41)
• InChIKey: YALPMPXYKLFBKA-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 109.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.09
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[1-amino-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-(1,1-difluoroprop-2-enoxy)phenyl]-N-tert-butyl-2-chlorobenzamide?

The IUPAC name of 4-[3-[[1-amino-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-(1,1-difluoroprop-2-enoxy)phenyl]-N-tert-butyl-2-chlorobenzamide (CID 162554170) is 4-[3-[[1-amino-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-(1,1-difluoroprop-2-enoxy)phenyl]-N-tert-butyl-2-chlorobenzamide.

What is the SMILES notation for 4-[3-[[1-amino-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-(1,1-difluoroprop-2-enoxy)phenyl]-N-tert-butyl-2-chlorobenzamide?

The canonical SMILES for 4-[3-[[1-amino-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-(1,1-difluoroprop-2-enoxy)phenyl]-N-tert-butyl-2-chlorobenzamide is C=CC(F)(F)Oc1ccc(-c2ccc(C(=O)NC(C)(C)C)c(Cl)c2)cc1C(=O)NC(CN)Cc1c[nH]c2ccccc12.

What is the InChIKey of 4-[3-[[1-amino-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-(1,1-difluoroprop-2-enoxy)phenyl]-N-tert-butyl-2-chlorobenzamide?

The InChIKey is YALPMPXYKLFBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClF2N4O3/c1-5-32(34,35)42-28-13-11-19(20-10-12-24(26(33)16-20)30(41)39-31(2,3)4)15-25(28)29(40)38-22(17-36)14-21-18-37-27-9-7-6-8-23(21)27/h5-13,15-16,18,22,37H,1,14,17,36H2,2-4H3,(H,38,40)(H,39,41).

What are the key properties of 4-[3-[[1-amino-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-(1,1-difluoroprop-2-enoxy)phenyl]-N-tert-butyl-2-chlorobenzamide?

4-[3-[[1-amino-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-(1,1-difluoroprop-2-enoxy)phenyl]-N-tert-butyl-2-chlorobenzamide has a molecular weight of 595.09 g/mol, XLogP of 6.47, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[1-amino-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-(1,1-difluoroprop-2-enoxy)phenyl]-N-tert-butyl-2-chlorobenzamide is sourced from PubChem (CID 162554170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).