methyl 4-[acetyl-[2-[(2'R,3S,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]ethyl]amino]benzoate

C38H36Cl2FN3O5 — CID 146426316

IUPACmethyl 4-[acetyl-[2-[(2'R,3S,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]ethyl]amino]benzoate
SMILESCCOc1cccc(CN2[C@@H](CCN(C(C)=O)c3ccc(C(=O)OC)cc3)C[C@H](c3cccc(Cl)c3F)[C@]23C(=O)Nc2cc(Cl)ccc23)c1
InChIInChI=1S/C38H36Cl2FN3O5/c1-4-49-29-8-5-7-24(19-29)22-44-28(17-18-43(23(2)45)27-14-11-25(12-15-27)36(46)48-3)21-32(30-9-6-10-33(40)35(30)41)38(44)31-16-13-26(39)20-34(31)42-37(38)47/h5-16,19-20,28,32H,4,17-18,21-22H2,1-3H3,(H,42,47)/t28-,32+,38+/m0/s1
InChIKeyAGIBVRAAENHFOT-XVEVFESTSA-N
MW704.63 g/mol
LogP7.97
Rot. Bonds10

About methyl 4-[acetyl-[2-[(2'R,3S,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]ethyl]amino]benzoate

methyl 4-[acetyl-[2-[(2'R,3S,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]ethyl]amino]benzoate (PubChem CID 146426316) has the molecular formula C38H36Cl2FN3O5 and a molecular weight of 704.63 g/mol. Its IUPAC name is methyl 4-[acetyl-[2-[(2'R,3S,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]ethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[acetyl-[2-[(2'R,3S,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]ethyl]amino]benzoate
PubChem CID146426316
Molecular FormulaC38H36Cl2FN3O5
Molecular Weight704.63 g/mol
Exact Mass703.20
IUPAC Namemethyl 4-[acetyl-[2-[(2'R,3S,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]ethyl]amino]benzoate
SMILESCCOc1cccc(CN2[C@@H](CCN(C(C)=O)c3ccc(C(=O)OC)cc3)C[C@H](c3cccc(Cl)c3F)[C@]23C(=O)Nc2cc(Cl)ccc23)c1
InChIInChI=1S/C38H36Cl2FN3O5/c1-4-49-29-8-5-7-24(19-29)22-44-28(17-18-43(23(2)45)27-14-11-25(12-15-27)36(46)48-3)21-32(30-9-6-10-33(40)35(30)41)38(44)31-16-13-26(39)20-34(31)42-37(38)47/h5-16,19-20,28,32H,4,17-18,21-22H2,1-3H3,(H,42,47)/t28-,32+,38+/m0/s1
InChIKeyAGIBVRAAENHFOT-XVEVFESTSA-N
XLogP7.97
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.63
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[acetyl-[2-[(2'R,3S,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]ethyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[[(3R,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-carbonyl]-methylamino]methyl]benzoate
CID 118639835
(3S,3'R,3'aS,6'aR)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]spiro[1H-indole-3,2'-3a,5,6,6a-tetrahydro-3H-pyrrolo[2,3-c]pyrrole]-2,4'-dione
CID 118641415
4-[[(3R,3'R,3'aS,6'aR)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[2,3-c]pyrrole]-5'-yl]methyl]benzoic acid
CID 118636548
ethyl 2-[(3S,3'aS,6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,5'-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole]-1'-yl]acetate
CID 118439640
2-[[(3R,3'aR,6'R,6'aR)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,5'-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole]-1'-yl]methyl]cyclopropane-1-carboxylic acid
CID 118439650
methyl 4-[2-[(2'S,3S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]acetyl]-2-methyl-5-nitrobenzoate
CID 157128669
(10S,11R,12S,14R)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-[(3-ethoxyphenyl)methyl]-N-hydroxy-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-5-carboxamide
CID 129271354
(3S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-[(3-ethoxyphenyl)methyl]-N-(2-methoxyethyl)-4'-methyl-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxamide
CID 129264245
methyl 3-[[(2'R,3S,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]methoxy]-6-methyl-1H-indazole-5-carboxylate
CID 130381250
(10S,11R,12S,14R)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-[(3-ethoxyphenyl)methyl]-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-5-carboxamide;methane
CID 157416567
2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]acetaldehyde;methane
CID 157146417
(3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-[(3-ethoxyphenyl)methyl]-N-(2-methoxyethyl)-4'-methyl-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxamide;methane
CID 158146353

Frequently Asked Questions

What is the IUPAC name of methyl 4-[acetyl-[2-[(2'R,3S,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]ethyl]amino]benzoate?
The IUPAC name of methyl 4-[acetyl-[2-[(2'R,3S,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]ethyl]amino]benzoate (CID 146426316) is methyl 4-[acetyl-[2-[(2'R,3S,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]ethyl]amino]benzoate.
What is the SMILES notation for methyl 4-[acetyl-[2-[(2'R,3S,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]ethyl]amino]benzoate?
The canonical SMILES for methyl 4-[acetyl-[2-[(2'R,3S,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]ethyl]amino]benzoate is CCOc1cccc(CN2[C@@H](CCN(C(C)=O)c3ccc(C(=O)OC)cc3)C[C@H](c3cccc(Cl)c3F)[C@]23C(=O)Nc2cc(Cl)ccc23)c1.
What is the InChIKey of methyl 4-[acetyl-[2-[(2'R,3S,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]ethyl]amino]benzoate?
The InChIKey is AGIBVRAAENHFOT-XVEVFESTSA-N. The full InChI is InChI=1S/C38H36Cl2FN3O5/c1-4-49-29-8-5-7-24(19-29)22-44-28(17-18-43(23(2)45)27-14-11-25(12-15-27)36(46)48-3)21-32(30-9-6-10-33(40)35(30)41)38(44)31-16-13-26(39)20-34(31)42-37(38)47/h5-16,19-20,28,32H,4,17-18,21-22H2,1-3H3,(H,42,47)/t28-,32+,38+/m0/s1.
What are the key properties of methyl 4-[acetyl-[2-[(2'R,3S,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]ethyl]amino]benzoate?
methyl 4-[acetyl-[2-[(2'R,3S,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]ethyl]amino]benzoate has a molecular weight of 704.63 g/mol, XLogP of 7.97, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[acetyl-[2-[(2'R,3S,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]ethyl]amino]benzoate is sourced from PubChem (CID 146426316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).