ethyl (3S,4S,5R)-1'-acetyl-6'-chloro-5-(3-chloro-2-fluorophenyl)-3-(2,2-dimethylpropyl)-2'-oxospiro[cyclopentene-4,3'-indole]-1-carboxylate

C28H28Cl2FNO4 — CID 71568377

IUPACethyl (3S,4S,5R)-1'-acetyl-6'-chloro-5-(3-chloro-2-fluorophenyl)-3-(2,2-dimethylpropyl)-2'-oxospiro[cyclopentene-4,3'-indole]-1-carboxylate
SMILESCCOC(=O)C1=C[C@H](CC(C)(C)C)[C@]2(C(=O)N(C(C)=O)c3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C28H28Cl2FNO4/c1-6-36-25(34)19-12-16(14-27(3,4)5)28(23(19)18-8-7-9-21(30)24(18)31)20-11-10-17(29)13-22(20)32(15(2)33)26(28)35/h7-13,16,23H,6,14H2,1-5H3/t16-,23+,28-/m1/s1
InChIKeyNMZUMTYVNBDRFY-NGILUBTISA-N
MW532.44 g/mol
LogP6.60
Rot. Bonds4

About ethyl (3S,4S,5R)-1'-acetyl-6'-chloro-5-(3-chloro-2-fluorophenyl)-3-(2,2-dimethylpropyl)-2'-oxospiro[cyclopentene-4,3'-indole]-1-carboxylate

ethyl (3S,4S,5R)-1'-acetyl-6'-chloro-5-(3-chloro-2-fluorophenyl)-3-(2,2-dimethylpropyl)-2'-oxospiro[cyclopentene-4,3'-indole]-1-carboxylate (PubChem CID 71568377) has the molecular formula C28H28Cl2FNO4 and a molecular weight of 532.44 g/mol. Its IUPAC name is ethyl (3S,4S,5R)-1'-acetyl-6'-chloro-5-(3-chloro-2-fluorophenyl)-3-(2,2-dimethylpropyl)-2'-oxospiro[cyclopentene-4,3'-indole]-1-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4S,5R)-1'-acetyl-6'-chloro-5-(3-chloro-2-fluorophenyl)-3-(2,2-dimethylpropyl)-2'-oxospiro[cyclopentene-4,3'-indole]-1-carboxylate
PubChem CID71568377
Molecular FormulaC28H28Cl2FNO4
Molecular Weight532.44 g/mol
Exact Mass531.14
IUPAC Nameethyl (3S,4S,5R)-1'-acetyl-6'-chloro-5-(3-chloro-2-fluorophenyl)-3-(2,2-dimethylpropyl)-2'-oxospiro[cyclopentene-4,3'-indole]-1-carboxylate
SMILESCCOC(=O)C1=C[C@H](CC(C)(C)C)[C@]2(C(=O)N(C(C)=O)c3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C28H28Cl2FNO4/c1-6-36-25(34)19-12-16(14-27(3,4)5)28(23(19)18-8-7-9-21(30)24(18)31)20-11-10-17(29)13-22(20)32(15(2)33)26(28)35/h7-13,16,23H,6,14H2,1-5H3/t16-,23+,28-/m1/s1
InChIKeyNMZUMTYVNBDRFY-NGILUBTISA-N
XLogP6.60
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.44
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (3S,4S,5R)-1'-acetyl-6'-chloro-5-(3-chloro-2-fluorophenyl)-3-(2,2-dimethylpropyl)-2'-oxospiro[cyclopentene-4,3'-indole]-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S,5R)-1'-acetyl-6'-chloro-5-(3-chloro-2-fluorophenyl)-3-(2,2-dimethylpropyl)-2'-oxospiro[cyclopentene-4,3'-indole]-1-carboxylate?
The IUPAC name of ethyl (3S,4S,5R)-1'-acetyl-6'-chloro-5-(3-chloro-2-fluorophenyl)-3-(2,2-dimethylpropyl)-2'-oxospiro[cyclopentene-4,3'-indole]-1-carboxylate (CID 71568377) is ethyl (3S,4S,5R)-1'-acetyl-6'-chloro-5-(3-chloro-2-fluorophenyl)-3-(2,2-dimethylpropyl)-2'-oxospiro[cyclopentene-4,3'-indole]-1-carboxylate.
What is the SMILES notation for ethyl (3S,4S,5R)-1'-acetyl-6'-chloro-5-(3-chloro-2-fluorophenyl)-3-(2,2-dimethylpropyl)-2'-oxospiro[cyclopentene-4,3'-indole]-1-carboxylate?
The canonical SMILES for ethyl (3S,4S,5R)-1'-acetyl-6'-chloro-5-(3-chloro-2-fluorophenyl)-3-(2,2-dimethylpropyl)-2'-oxospiro[cyclopentene-4,3'-indole]-1-carboxylate is CCOC(=O)C1=C[C@H](CC(C)(C)C)[C@]2(C(=O)N(C(C)=O)c3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F.
What is the InChIKey of ethyl (3S,4S,5R)-1'-acetyl-6'-chloro-5-(3-chloro-2-fluorophenyl)-3-(2,2-dimethylpropyl)-2'-oxospiro[cyclopentene-4,3'-indole]-1-carboxylate?
The InChIKey is NMZUMTYVNBDRFY-NGILUBTISA-N. The full InChI is InChI=1S/C28H28Cl2FNO4/c1-6-36-25(34)19-12-16(14-27(3,4)5)28(23(19)18-8-7-9-21(30)24(18)31)20-11-10-17(29)13-22(20)32(15(2)33)26(28)35/h7-13,16,23H,6,14H2,1-5H3/t16-,23+,28-/m1/s1.
What are the key properties of ethyl (3S,4S,5R)-1'-acetyl-6'-chloro-5-(3-chloro-2-fluorophenyl)-3-(2,2-dimethylpropyl)-2'-oxospiro[cyclopentene-4,3'-indole]-1-carboxylate?
ethyl (3S,4S,5R)-1'-acetyl-6'-chloro-5-(3-chloro-2-fluorophenyl)-3-(2,2-dimethylpropyl)-2'-oxospiro[cyclopentene-4,3'-indole]-1-carboxylate has a molecular weight of 532.44 g/mol, XLogP of 6.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S,5R)-1'-acetyl-6'-chloro-5-(3-chloro-2-fluorophenyl)-3-(2,2-dimethylpropyl)-2'-oxospiro[cyclopentene-4,3'-indole]-1-carboxylate is sourced from PubChem (CID 71568377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).