ethyl 4-[(1R)-2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]-1-hydroxyethyl]-3-methoxybenzoate

C33H33Cl2N3O7 — CID 118439530

IUPACethyl 4-[(1R)-2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]-1-hydroxyethyl]-3-methoxybenzoate
SMILESCCOC(=O)c1ccc([C@H](O)C[C@H]2[C@@H]([N+](=O)[O-])[C@H](c3cccc(Cl)c3)[C@]3(C(=O)Nc4cc(Cl)ccc43)N2CC2CC2)c(OC)c1
InChIInChI=1S/C33H33Cl2N3O7/c1-3-45-31(40)20-9-11-23(28(14-20)44-2)27(39)16-26-30(38(42)43)29(19-5-4-6-21(34)13-19)33(37(26)17-18-7-8-18)24-12-10-22(35)15-25(24)36-32(33)41/h4-6,9-15,18,26-27,29-30,39H,3,7-8,16-17H2,1-2H3,(H,36,41)/t26-,27+,29-,30+,33+/m0/s1
InChIKeyKEBLLOWZJSYQQG-MHEAQOMVSA-N
MW654.55 g/mol
LogP5.97
Rot. Bonds10

About ethyl 4-[(1R)-2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]-1-hydroxyethyl]-3-methoxybenzoate

ethyl 4-[(1R)-2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]-1-hydroxyethyl]-3-methoxybenzoate (PubChem CID 118439530) has the molecular formula C33H33Cl2N3O7 and a molecular weight of 654.55 g/mol. Its IUPAC name is ethyl 4-[(1R)-2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]-1-hydroxyethyl]-3-methoxybenzoate.

Molecular Properties

Compound Nameethyl 4-[(1R)-2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]-1-hydroxyethyl]-3-methoxybenzoate
PubChem CID118439530
Molecular FormulaC33H33Cl2N3O7
Molecular Weight654.55 g/mol
Exact Mass653.17
IUPAC Nameethyl 4-[(1R)-2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]-1-hydroxyethyl]-3-methoxybenzoate
SMILESCCOC(=O)c1ccc([C@H](O)C[C@H]2[C@@H]([N+](=O)[O-])[C@H](c3cccc(Cl)c3)[C@]3(C(=O)Nc4cc(Cl)ccc43)N2CC2CC2)c(OC)c1
InChIInChI=1S/C33H33Cl2N3O7/c1-3-45-31(40)20-9-11-23(28(14-20)44-2)27(39)16-26-30(38(42)43)29(19-5-4-6-21(34)13-19)33(37(26)17-18-7-8-18)24-12-10-22(35)15-25(24)36-32(33)41/h4-6,9-15,18,26-27,29-30,39H,3,7-8,16-17H2,1-2H3,(H,36,41)/t26-,27+,29-,30+,33+/m0/s1
InChIKeyKEBLLOWZJSYQQG-MHEAQOMVSA-N
XLogP5.97
TPSA131.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.55
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 4-[(1R)-2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]-1-hydroxyethyl]-3-methoxybenzoate with MolForge

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Related Compounds

(3S,3'S,4'S,5'S)-6-chloro-3'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-5'-(2-hydroxyethyl)-4'-nitrospiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 118439510
methyl 4-[2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclobutylmethyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]-1-hydroxyethyl]-3-nitrobenzoate
CID 129264063
methane;methyl 4-[2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(2-chloro-3-fluoro-4-pyridinyl)-1'-(cyclopropylmethyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]-1-hydroxyethyl]-3-nitrobenzoate
CID 157287980
ethyl 4-[(1S)-2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5-fluoro-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]-1-hydroxyethyl]benzoate
CID 118439544
methyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-3-methoxybenzoate
CID 118636471
methyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]benzoate
CID 118636468
ethyl 2-[(3S,3'aS,6'S,6'aS)-6-chloro-6'-(3-chlorophenyl)-4'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole]-1'-yl]acetate
CID 118439620
(3S,3'S,4'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclohexylmethyl)-5'-(hydroxymethyl)-4'-nitrospiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 130376372
methyl 4-[2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]acetyl]-2-methyl-5-nitrobenzoate
CID 129264086
methane;methyl 4-[2-[(2'S,3S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]acetyl]-2-methyl-3-nitrobenzoate
CID 159175200
methyl 4-[[[(2'S,3R,3'R,4'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-yl]amino]methyl]-2-methoxy-5-nitrobenzoate
CID 118895861
ethyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-2-methyl-3-nitrobenzoate;methane
CID 161485262

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1R)-2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]-1-hydroxyethyl]-3-methoxybenzoate?
The IUPAC name of ethyl 4-[(1R)-2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]-1-hydroxyethyl]-3-methoxybenzoate (CID 118439530) is ethyl 4-[(1R)-2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]-1-hydroxyethyl]-3-methoxybenzoate.
What is the SMILES notation for ethyl 4-[(1R)-2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]-1-hydroxyethyl]-3-methoxybenzoate?
The canonical SMILES for ethyl 4-[(1R)-2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]-1-hydroxyethyl]-3-methoxybenzoate is CCOC(=O)c1ccc([C@H](O)C[C@H]2[C@@H]([N+](=O)[O-])[C@H](c3cccc(Cl)c3)[C@]3(C(=O)Nc4cc(Cl)ccc43)N2CC2CC2)c(OC)c1.
What is the InChIKey of ethyl 4-[(1R)-2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]-1-hydroxyethyl]-3-methoxybenzoate?
The InChIKey is KEBLLOWZJSYQQG-MHEAQOMVSA-N. The full InChI is InChI=1S/C33H33Cl2N3O7/c1-3-45-31(40)20-9-11-23(28(14-20)44-2)27(39)16-26-30(38(42)43)29(19-5-4-6-21(34)13-19)33(37(26)17-18-7-8-18)24-12-10-22(35)15-25(24)36-32(33)41/h4-6,9-15,18,26-27,29-30,39H,3,7-8,16-17H2,1-2H3,(H,36,41)/t26-,27+,29-,30+,33+/m0/s1.
What are the key properties of ethyl 4-[(1R)-2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]-1-hydroxyethyl]-3-methoxybenzoate?
ethyl 4-[(1R)-2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]-1-hydroxyethyl]-3-methoxybenzoate has a molecular weight of 654.55 g/mol, XLogP of 5.97, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1R)-2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]-1-hydroxyethyl]-3-methoxybenzoate is sourced from PubChem (CID 118439530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).