1-[3-[2-[2-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-5-methyl-3-propan-2-ylimidazol-4-yl]-2-oxoethyl]azetidin-1-yl]prop-2-en-1-one

C28H36ClN5O2 — CID 163436707

About 1-[3-[2-[2-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-5-methyl-3-propan-2-ylimidazol-4-yl]-2-oxoethyl]azetidin-1-yl]prop-2-en-1-one

1-[3-[2-[2-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-5-methyl-3-propan-2-ylimidazol-4-yl]-2-oxoethyl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 163436707) has the molecular formula C28H36ClN5O2 and a molecular weight of 510.08 g/mol. Its IUPAC name is 1-[3-[2-[2-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-5-methyl-3-propan-2-ylimidazol-4-yl]-2-oxoethyl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[2-[2-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-5-methyl-3-propan-2-ylimidazol-4-yl]-2-oxoethyl]azetidin-1-yl]prop-2-en-1-one
• PubChem CID: 163436707
• Molecular Formula: C28H36ClN5O2
• Molecular Weight: 510.08 g/mol
• Exact Mass: 509.26
• IUPAC Name: 1-[3-[2-[2-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-5-methyl-3-propan-2-ylimidazol-4-yl]-2-oxoethyl]azetidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC(CC(=O)c2c(C)nc(CCc3[nH]nc4cc(Cl)c(C(C)(C)C)cc34)n2C(C)C)C1
• InChI: InChI=1S/C28H36ClN5O2/c1-8-26(36)33-14-18(15-33)11-24(35)27-17(4)30-25(34(27)16(2)3)10-9-22-19-12-20(28(5,6)7)21(29)13-23(19)32-31-22/h8,12-13,16,18H,1,9-11,14-15H2,2-7H3,(H,31,32)
• InChIKey: AVCSZIRVWIFHEX-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 83.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.08
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[2-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-5-methyl-3-propan-2-ylimidazol-4-yl]-2-oxoethyl]azetidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[2-[2-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-5-methyl-3-propan-2-ylimidazol-4-yl]-2-oxoethyl]azetidin-1-yl]prop-2-en-1-one (CID 163436707) is 1-[3-[2-[2-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-5-methyl-3-propan-2-ylimidazol-4-yl]-2-oxoethyl]azetidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[2-[2-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-5-methyl-3-propan-2-ylimidazol-4-yl]-2-oxoethyl]azetidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[2-[2-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-5-methyl-3-propan-2-ylimidazol-4-yl]-2-oxoethyl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(CC(=O)c2c(C)nc(CCc3[nH]nc4cc(Cl)c(C(C)(C)C)cc34)n2C(C)C)C1.

What is the InChIKey of 1-[3-[2-[2-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-5-methyl-3-propan-2-ylimidazol-4-yl]-2-oxoethyl]azetidin-1-yl]prop-2-en-1-one?

The InChIKey is AVCSZIRVWIFHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN5O2/c1-8-26(36)33-14-18(15-33)11-24(35)27-17(4)30-25(34(27)16(2)3)10-9-22-19-12-20(28(5,6)7)21(29)13-23(19)32-31-22/h8,12-13,16,18H,1,9-11,14-15H2,2-7H3,(H,31,32).

What are the key properties of 1-[3-[2-[2-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-5-methyl-3-propan-2-ylimidazol-4-yl]-2-oxoethyl]azetidin-1-yl]prop-2-en-1-one?

1-[3-[2-[2-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-5-methyl-3-propan-2-ylimidazol-4-yl]-2-oxoethyl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 510.08 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[2-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-5-methyl-3-propan-2-ylimidazol-4-yl]-2-oxoethyl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 163436707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).