(E)-3-[1-[3-(2-chloro-6-fluorophenyl)-5-[(6R)-6-ethyl-7-prop-2-enoyl-4,7-diazaspiro[2.5]octan-4-yl]-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid

C32H28ClFN4O5 — CID 130307061

About (E)-3-[1-[3-(2-chloro-6-fluorophenyl)-5-[(6R)-6-ethyl-7-prop-2-enoyl-4,7-diazaspiro[2.5]octan-4-yl]-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid

(E)-3-[1-[3-(2-chloro-6-fluorophenyl)-5-[(6R)-6-ethyl-7-prop-2-enoyl-4,7-diazaspiro[2.5]octan-4-yl]-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid (PubChem CID 130307061) has the molecular formula C32H28ClFN4O5 and a molecular weight of 603.05 g/mol. Its IUPAC name is (E)-3-[1-[3-(2-chloro-6-fluorophenyl)-5-[(6R)-6-ethyl-7-prop-2-enoyl-4,7-diazaspiro[2.5]octan-4-yl]-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[1-[3-(2-chloro-6-fluorophenyl)-5-[(6R)-6-ethyl-7-prop-2-enoyl-4,7-diazaspiro[2.5]octan-4-yl]-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid
• PubChem CID: 130307061
• Molecular Formula: C32H28ClFN4O5
• Molecular Weight: 603.05 g/mol
• Exact Mass: 602.17
• IUPAC Name: (E)-3-[1-[3-(2-chloro-6-fluorophenyl)-5-[(6R)-6-ethyl-7-prop-2-enoyl-4,7-diazaspiro[2.5]octan-4-yl]-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid
• SMILES: C=CC(=O)N1CC2(CC2)N(c2onc(-c3c(F)cccc3Cl)c2C(=O)n2ccc3c(/C=C/C(=O)O)cccc32)C[C@H]1CC
• InChI: InChI=1S/C32H28ClFN4O5/c1-3-20-17-38(32(14-15-32)18-37(20)25(39)4-2)31-28(29(35-43-31)27-22(33)8-6-9-23(27)34)30(42)36-16-13-21-19(11-12-26(40)41)7-5-10-24(21)36/h4-13,16,20H,2-3,14-15,17-18H2,1H3,(H,40,41)/b12-11+/t20-/m1/s1
• InChIKey: XKYRKDXEEDGAFF-YVNCXZRQSA-N
• XLogP: 6.02
• TPSA: 108.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.05
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[3-(2-chloro-6-fluorophenyl)-5-[(6R)-6-ethyl-7-prop-2-enoyl-4,7-diazaspiro[2.5]octan-4-yl]-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid?

The IUPAC name of (E)-3-[1-[3-(2-chloro-6-fluorophenyl)-5-[(6R)-6-ethyl-7-prop-2-enoyl-4,7-diazaspiro[2.5]octan-4-yl]-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid (CID 130307061) is (E)-3-[1-[3-(2-chloro-6-fluorophenyl)-5-[(6R)-6-ethyl-7-prop-2-enoyl-4,7-diazaspiro[2.5]octan-4-yl]-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[1-[3-(2-chloro-6-fluorophenyl)-5-[(6R)-6-ethyl-7-prop-2-enoyl-4,7-diazaspiro[2.5]octan-4-yl]-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[1-[3-(2-chloro-6-fluorophenyl)-5-[(6R)-6-ethyl-7-prop-2-enoyl-4,7-diazaspiro[2.5]octan-4-yl]-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid is C=CC(=O)N1CC2(CC2)N(c2onc(-c3c(F)cccc3Cl)c2C(=O)n2ccc3c(/C=C/C(=O)O)cccc32)C[C@H]1CC.

What is the InChIKey of (E)-3-[1-[3-(2-chloro-6-fluorophenyl)-5-[(6R)-6-ethyl-7-prop-2-enoyl-4,7-diazaspiro[2.5]octan-4-yl]-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid?

The InChIKey is XKYRKDXEEDGAFF-YVNCXZRQSA-N. The full InChI is InChI=1S/C32H28ClFN4O5/c1-3-20-17-38(32(14-15-32)18-37(20)25(39)4-2)31-28(29(35-43-31)27-22(33)8-6-9-23(27)34)30(42)36-16-13-21-19(11-12-26(40)41)7-5-10-24(21)36/h4-13,16,20H,2-3,14-15,17-18H2,1H3,(H,40,41)/b12-11+/t20-/m1/s1.

What are the key properties of (E)-3-[1-[3-(2-chloro-6-fluorophenyl)-5-[(6R)-6-ethyl-7-prop-2-enoyl-4,7-diazaspiro[2.5]octan-4-yl]-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid?

(E)-3-[1-[3-(2-chloro-6-fluorophenyl)-5-[(6R)-6-ethyl-7-prop-2-enoyl-4,7-diazaspiro[2.5]octan-4-yl]-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid has a molecular weight of 603.05 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[1-[3-(2-chloro-6-fluorophenyl)-5-[(6R)-6-ethyl-7-prop-2-enoyl-4,7-diazaspiro[2.5]octan-4-yl]-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 130307061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).