ethyl 4-[[(2'S,3S,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carbonyl]amino]benzoate

C32H32Cl2FN3O4 — CID 53357044

IUPACethyl 4-[[(2'S,3S,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2C[C@@H](CC(C)(C)C)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1
InChIInChI=1S/C32H32Cl2FN3O4/c1-5-42-28(39)18-9-12-21(13-10-18)36-30(41)38-17-19(16-31(2,3)4)32(27(38)22-7-6-8-24(34)26(22)35)23-14-11-20(33)15-25(23)37-29(32)40/h6-15,19,27H,5,16-17H2,1-4H3,(H,36,41)(H,37,40)/t19-,27-,32+/m1/s1
InChIKeyORFUOGBXDXOLIX-WIIUZPATSA-N
MW612.53 g/mol
LogP7.84
Rot. Bonds5

About ethyl 4-[[(2'S,3S,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carbonyl]amino]benzoate

ethyl 4-[[(2'S,3S,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carbonyl]amino]benzoate (PubChem CID 53357044) has the molecular formula C32H32Cl2FN3O4 and a molecular weight of 612.53 g/mol. Its IUPAC name is ethyl 4-[[(2'S,3S,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(2'S,3S,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carbonyl]amino]benzoate
PubChem CID53357044
Molecular FormulaC32H32Cl2FN3O4
Molecular Weight612.53 g/mol
Exact Mass611.18
IUPAC Nameethyl 4-[[(2'S,3S,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2C[C@@H](CC(C)(C)C)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1
InChIInChI=1S/C32H32Cl2FN3O4/c1-5-42-28(39)18-9-12-21(13-10-18)36-30(41)38-17-19(16-31(2,3)4)32(27(38)22-7-6-8-24(34)26(22)35)23-14-11-20(33)15-25(23)37-29(32)40/h6-15,19,27H,5,16-17H2,1-4H3,(H,36,41)(H,37,40)/t19-,27-,32+/m1/s1
InChIKeyORFUOGBXDXOLIX-WIIUZPATSA-N
XLogP7.84
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.53
LogP ≤ 57.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[[(2'S,3S,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carbonyl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2'S,3S,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(2'S,3S,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carbonyl]amino]benzoate (CID 53357044) is ethyl 4-[[(2'S,3S,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(2'S,3S,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(2'S,3S,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)N2C[C@@H](CC(C)(C)C)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1.
What is the InChIKey of ethyl 4-[[(2'S,3S,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carbonyl]amino]benzoate?
The InChIKey is ORFUOGBXDXOLIX-WIIUZPATSA-N. The full InChI is InChI=1S/C32H32Cl2FN3O4/c1-5-42-28(39)18-9-12-21(13-10-18)36-30(41)38-17-19(16-31(2,3)4)32(27(38)22-7-6-8-24(34)26(22)35)23-14-11-20(33)15-25(23)37-29(32)40/h6-15,19,27H,5,16-17H2,1-4H3,(H,36,41)(H,37,40)/t19-,27-,32+/m1/s1.
What are the key properties of ethyl 4-[[(2'S,3S,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carbonyl]amino]benzoate?
ethyl 4-[[(2'S,3S,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carbonyl]amino]benzoate has a molecular weight of 612.53 g/mol, XLogP of 7.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2'S,3S,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-4'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carbonyl]amino]benzoate is sourced from PubChem (CID 53357044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).