methyl 4-[[[(2'R,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(2,2-difluorocyclopropyl)methyl]-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-yl]amino]methyl]-3-nitrobenzoate

C31H27Cl2F3N4O6 — CID 118895827

IUPACmethyl 4-[[[(2'R,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(2,2-difluorocyclopropyl)methyl]-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-yl]amino]methyl]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(CN[C@@H]2[C@H](CO)N(CC3CC3(F)F)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)c([N+](=O)[O-])c1
InChIInChI=1S/C31H27Cl2F3N4O6/c1-46-28(42)15-5-6-16(23(9-15)40(44)45)12-37-27-24(14-41)39(13-17-11-30(17,35)36)31(25(27)19-3-2-4-21(33)26(19)34)20-8-7-18(32)10-22(20)38-29(31)43/h2-10,17,24-25,27,37,41H,11-14H2,1H3,(H,38,43)/t17?,24-,25-,27+,31+/m0/s1
InChIKeyLYKARKLOWVBSFP-VRXQFMTMSA-N
MW679.48 g/mol
LogP5.25
Rot. Bonds9

About methyl 4-[[[(2'R,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(2,2-difluorocyclopropyl)methyl]-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-yl]amino]methyl]-3-nitrobenzoate

methyl 4-[[[(2'R,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(2,2-difluorocyclopropyl)methyl]-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-yl]amino]methyl]-3-nitrobenzoate (PubChem CID 118895827) has the molecular formula C31H27Cl2F3N4O6 and a molecular weight of 679.48 g/mol. Its IUPAC name is methyl 4-[[[(2'R,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(2,2-difluorocyclopropyl)methyl]-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-yl]amino]methyl]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[[[(2'R,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(2,2-difluorocyclopropyl)methyl]-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-yl]amino]methyl]-3-nitrobenzoate
PubChem CID118895827
Molecular FormulaC31H27Cl2F3N4O6
Molecular Weight679.48 g/mol
Exact Mass678.13
IUPAC Namemethyl 4-[[[(2'R,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(2,2-difluorocyclopropyl)methyl]-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-yl]amino]methyl]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(CN[C@@H]2[C@H](CO)N(CC3CC3(F)F)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)c([N+](=O)[O-])c1
InChIInChI=1S/C31H27Cl2F3N4O6/c1-46-28(42)15-5-6-16(23(9-15)40(44)45)12-37-27-24(14-41)39(13-17-11-30(17,35)36)31(25(27)19-3-2-4-21(33)26(19)34)20-8-7-18(32)10-22(20)38-29(31)43/h2-10,17,24-25,27,37,41H,11-14H2,1H3,(H,38,43)/t17?,24-,25-,27+,31+/m0/s1
InChIKeyLYKARKLOWVBSFP-VRXQFMTMSA-N
XLogP5.25
TPSA134.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.48
LogP ≤ 55.25
H-Bond Donors ≤ 53
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 methyl 4-[[[(2'R,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(2,2-difluorocyclopropyl)methyl]-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-yl]amino]methyl]-3-nitrobenzoate with MolForge

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Related Compounds

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
(2'S,3S,3'S,6'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,4'-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene]-13'-carboxylic acid;methane;methyl 4-[[[(2'R,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-yl]amino]methyl]-3-nitrobenzoate;iodide
CID 159506264
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
methyl 4-[(3S,3'R,3'aS,6'aR)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]-3-nitrobenzoate
CID 129264176
methane;methyl 4-[(3R,3'S,3'aR,7'aR)-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]-3-nitrobenzoate
CID 160957033
methyl 4-[[[(2'R,3S,3'S,4'S)-6-chloro-4'-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1'-(cyclopentylmethyl)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-yl]amino]methyl]-3-nitrobenzoate
CID 130381269
methyl 4-[2-[(2'S,3S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-3'-nitro-2-oxo-1'-propylspiro[1H-indole-3,5'-pyrrolidine]-2'-yl]acetyl]-3-nitrobenzoate
CID 162109582
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
(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
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
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-[(2R,3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(cyclopropylmethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-indole]-2-yl]benzoate
CID 162651173

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(2'R,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(2,2-difluorocyclopropyl)methyl]-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-yl]amino]methyl]-3-nitrobenzoate?
The IUPAC name of methyl 4-[[[(2'R,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(2,2-difluorocyclopropyl)methyl]-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-yl]amino]methyl]-3-nitrobenzoate (CID 118895827) is methyl 4-[[[(2'R,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(2,2-difluorocyclopropyl)methyl]-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-yl]amino]methyl]-3-nitrobenzoate.
What is the SMILES notation for methyl 4-[[[(2'R,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(2,2-difluorocyclopropyl)methyl]-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-yl]amino]methyl]-3-nitrobenzoate?
The canonical SMILES for methyl 4-[[[(2'R,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(2,2-difluorocyclopropyl)methyl]-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-yl]amino]methyl]-3-nitrobenzoate is COC(=O)c1ccc(CN[C@@H]2[C@H](CO)N(CC3CC3(F)F)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-[[[(2'R,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(2,2-difluorocyclopropyl)methyl]-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-yl]amino]methyl]-3-nitrobenzoate?
The InChIKey is LYKARKLOWVBSFP-VRXQFMTMSA-N. The full InChI is InChI=1S/C31H27Cl2F3N4O6/c1-46-28(42)15-5-6-16(23(9-15)40(44)45)12-37-27-24(14-41)39(13-17-11-30(17,35)36)31(25(27)19-3-2-4-21(33)26(19)34)20-8-7-18(32)10-22(20)38-29(31)43/h2-10,17,24-25,27,37,41H,11-14H2,1H3,(H,38,43)/t17?,24-,25-,27+,31+/m0/s1.
What are the key properties of methyl 4-[[[(2'R,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(2,2-difluorocyclopropyl)methyl]-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-yl]amino]methyl]-3-nitrobenzoate?
methyl 4-[[[(2'R,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(2,2-difluorocyclopropyl)methyl]-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-yl]amino]methyl]-3-nitrobenzoate has a molecular weight of 679.48 g/mol, XLogP of 5.25, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(2'R,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(2,2-difluorocyclopropyl)methyl]-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-yl]amino]methyl]-3-nitrobenzoate is sourced from PubChem (CID 118895827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).