[4-[[6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]cyclohexyl] 2-aminoacetate

C31H37Cl2FN4O4 — CID 75967001

IUPAC[4-[[6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]cyclohexyl] 2-aminoacetate
SMILESCC(C)(C)CC1NC(C(=O)NC2CCC(OC(=O)CN)CC2)C(c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C31H37Cl2FN4O4/c1-30(2,3)14-23-31(20-12-7-16(32)13-22(20)37-29(31)41)25(19-5-4-6-21(33)26(19)34)27(38-23)28(40)36-17-8-10-18(11-9-17)42-24(39)15-35/h4-7,12-13,17-18,23,25,27,38H,8-11,14-15,35H2,1-3H3,(H,36,40)(H,37,41)
InChIKeyPMIPZOPYEPYDBH-UHFFFAOYSA-N
MW619.57 g/mol
LogP4.81
Rot. Bonds6

About [4-[[6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]cyclohexyl] 2-aminoacetate

[4-[[6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]cyclohexyl] 2-aminoacetate (PubChem CID 75967001) has the molecular formula C31H37Cl2FN4O4 and a molecular weight of 619.57 g/mol. Its IUPAC name is [4-[[6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]cyclohexyl] 2-aminoacetate.

Molecular Properties

Compound Name[4-[[6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]cyclohexyl] 2-aminoacetate
PubChem CID75967001
Molecular FormulaC31H37Cl2FN4O4
Molecular Weight619.57 g/mol
Exact Mass618.22
IUPAC Name[4-[[6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]cyclohexyl] 2-aminoacetate
SMILESCC(C)(C)CC1NC(C(=O)NC2CCC(OC(=O)CN)CC2)C(c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C31H37Cl2FN4O4/c1-30(2,3)14-23-31(20-12-7-16(32)13-22(20)37-29(31)41)25(19-5-4-6-21(33)26(19)34)27(38-23)28(40)36-17-8-10-18(11-9-17)42-24(39)15-35/h4-7,12-13,17-18,23,25,27,38H,8-11,14-15,35H2,1-3H3,(H,36,40)(H,37,41)
InChIKeyPMIPZOPYEPYDBH-UHFFFAOYSA-N
XLogP4.81
TPSA122.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.57
LogP ≤ 54.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [4-[[6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]cyclohexyl] 2-aminoacetate with MolForge

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Related Compounds

[4-[[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]cyclohexyl] (2S)-2-aminopropanoate
CID 53477099
[4-[2-[(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl]-2-oxoethyl]cyclohexyl] 2-aminoacetate
CID 58254097
(3R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-(4-hydroxycyclohexyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 130215108
(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[(1S,3R)-3-hydroxycyclopentyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 52937945
(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxo-N-(3-oxocyclobutyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 52937953
(2'R,3R,3'S,5'S)-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-6-fluoro-N-(4-hydroxycyclohexyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 53476876
(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[3-(methanesulfonamido)cyclobutyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 71745133
(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[1-(2,2-difluoroethyl)azetidin-3-yl]-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 52937943
(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-(2-cyclohexylethyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 59385503
(2'R,3S,4'S,5'R)-5'-[2-[(1S,3R)-3-aminocyclopentyl]acetyl]-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 58254130
(2'R,3'R,5'S)-N-(3-carbamoylphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 67227479
(2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(4-methylcyclohexyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 58254168

Frequently Asked Questions

What is the IUPAC name of [4-[[6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]cyclohexyl] 2-aminoacetate?
The IUPAC name of [4-[[6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]cyclohexyl] 2-aminoacetate (CID 75967001) is [4-[[6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]cyclohexyl] 2-aminoacetate.
What is the SMILES notation for [4-[[6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]cyclohexyl] 2-aminoacetate?
The canonical SMILES for [4-[[6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]cyclohexyl] 2-aminoacetate is CC(C)(C)CC1NC(C(=O)NC2CCC(OC(=O)CN)CC2)C(c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12.
What is the InChIKey of [4-[[6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]cyclohexyl] 2-aminoacetate?
The InChIKey is PMIPZOPYEPYDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37Cl2FN4O4/c1-30(2,3)14-23-31(20-12-7-16(32)13-22(20)37-29(31)41)25(19-5-4-6-21(33)26(19)34)27(38-23)28(40)36-17-8-10-18(11-9-17)42-24(39)15-35/h4-7,12-13,17-18,23,25,27,38H,8-11,14-15,35H2,1-3H3,(H,36,40)(H,37,41).
What are the key properties of [4-[[6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]cyclohexyl] 2-aminoacetate?
[4-[[6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]cyclohexyl] 2-aminoacetate has a molecular weight of 619.57 g/mol, XLogP of 4.81, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]cyclohexyl] 2-aminoacetate is sourced from PubChem (CID 75967001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).