methyl 3-butoxy-4-[[(2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]benzoate

C35H38Cl2FN3O5 — CID 67227890

IUPACmethyl 3-butoxy-4-[[(2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]benzoate
SMILESCCCCOc1cc(C(=O)OC)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)C2(C(=O)Nc3cc(Cl)ccc32)[C@@H]1c1cccc(Cl)c1F
InChIInChI=1S/C35H38Cl2FN3O5/c1-6-7-15-46-26-16-19(32(43)45-5)11-14-24(26)39-31(42)30-28(21-9-8-10-23(37)29(21)38)35(27(41-30)18-34(2,3)4)22-13-12-20(36)17-25(22)40-33(35)44/h8-14,16-17,27-28,30,41H,6-7,15,18H2,1-5H3,(H,39,42)(H,40,44)/t27-,28+,30+,35?/m0/s1
InChIKeyVRGSHBTYEXLZRE-CFYZPXAVSA-N
MW670.61 g/mol
LogP7.49
Rot. Bonds9

About methyl 3-butoxy-4-[[(2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]benzoate

methyl 3-butoxy-4-[[(2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]benzoate (PubChem CID 67227890) has the molecular formula C35H38Cl2FN3O5 and a molecular weight of 670.61 g/mol. Its IUPAC name is methyl 3-butoxy-4-[[(2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-butoxy-4-[[(2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]benzoate
PubChem CID67227890
Molecular FormulaC35H38Cl2FN3O5
Molecular Weight670.61 g/mol
Exact Mass669.22
IUPAC Namemethyl 3-butoxy-4-[[(2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]benzoate
SMILESCCCCOc1cc(C(=O)OC)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)C2(C(=O)Nc3cc(Cl)ccc32)[C@@H]1c1cccc(Cl)c1F
InChIInChI=1S/C35H38Cl2FN3O5/c1-6-7-15-46-26-16-19(32(43)45-5)11-14-24(26)39-31(42)30-28(21-9-8-10-23(37)29(21)38)35(27(41-30)18-34(2,3)4)22-13-12-20(36)17-25(22)40-33(35)44/h8-14,16-17,27-28,30,41H,6-7,15,18H2,1-5H3,(H,39,42)(H,40,44)/t27-,28+,30+,35?/m0/s1
InChIKeyVRGSHBTYEXLZRE-CFYZPXAVSA-N
XLogP7.49
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.61
LogP ≤ 57.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-butoxy-4-[[(2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-butoxy-4-[[(2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-butoxy-4-[[(2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]benzoate (CID 67227890) is methyl 3-butoxy-4-[[(2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-butoxy-4-[[(2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-butoxy-4-[[(2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]benzoate is CCCCOc1cc(C(=O)OC)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)C2(C(=O)Nc3cc(Cl)ccc32)[C@@H]1c1cccc(Cl)c1F.
What is the InChIKey of methyl 3-butoxy-4-[[(2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]benzoate?
The InChIKey is VRGSHBTYEXLZRE-CFYZPXAVSA-N. The full InChI is InChI=1S/C35H38Cl2FN3O5/c1-6-7-15-46-26-16-19(32(43)45-5)11-14-24(26)39-31(42)30-28(21-9-8-10-23(37)29(21)38)35(27(41-30)18-34(2,3)4)22-13-12-20(36)17-25(22)40-33(35)44/h8-14,16-17,27-28,30,41H,6-7,15,18H2,1-5H3,(H,39,42)(H,40,44)/t27-,28+,30+,35?/m0/s1.
What are the key properties of methyl 3-butoxy-4-[[(2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]benzoate?
methyl 3-butoxy-4-[[(2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]benzoate has a molecular weight of 670.61 g/mol, XLogP of 7.49, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-butoxy-4-[[(2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]benzoate is sourced from PubChem (CID 67227890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).