(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

C62H56Cl4F2IN8O10- — CID 159506264

About (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

(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 (PubChem CID 159506264) has the molecular formula C62H56Cl4F2IN8O10- and a molecular weight of 1379.89 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 159506264
• Molecular Formula: C62H56Cl4F2IN8O10-
• Molecular Weight: 1379.89 g/mol
• Exact Mass: 1377.19
• IUPAC Name: (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
• SMILES: C.COC(=O)c1ccc(CN[C@@H]2[C@H](CO)N(CC3CC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)c([N+](=O)[O-])c1.O=C(O)c1ccc2c3n(nc2c1)[C@@H]1[C@H](CO3)N(CC2CC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F.[I-]
• InChI: InChI=1S/C31H29Cl2FN4O6.C30H23Cl2FN4O4.CH4.HI/c1-44-29(40)17-7-8-18(24(11-17)38(42)43)13-35-28-25(15-39)37(14-16-5-6-16)31(26(28)20-3-2-4-22(33)27(20)34)21-10-9-19(32)12-23(21)36-30(31)41;31-16-7-9-19-22(11-16)34-29(40)30(19)24(18-2-1-3-20(32)25(18)33)26-23(36(30)12-14-4-5-14)13-41-27-17-8-6-15(28(38)39)10-21(17)35-37(26)27;;/h2-4,7-12,16,25-26,28,35,39H,5-6,13-15H2,1H3,(H,36,41);1-3,6-11,14,23-24,26H,4-5,12-13H2,(H,34,40)(H,38,39);1H4;1H/p-1/t25-,26-,28+,31+;23-,24-,26+,30+;;/m00../s1
• InChIKey: WNQWKJSOSLWEDP-JWCZPUTRSA-M
• XLogP: 8.48
• TPSA: 230.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1379.89
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C.COC(=O)c1ccc(CN[C@@H]2[C@H](CO)N(CC3CC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)c([N+](=O)[O-])c1.O=C(O)c1ccc2c3n(nc2c1)[C@@H]1[C@H](CO3)N(CC2CC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F.[I-].

What is the InChIKey of (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?

The InChIKey is WNQWKJSOSLWEDP-JWCZPUTRSA-M. The full InChI is InChI=1S/C31H29Cl2FN4O6.C30H23Cl2FN4O4.CH4.HI/c1-44-29(40)17-7-8-18(24(11-17)38(42)43)13-35-28-25(15-39)37(14-16-5-6-16)31(26(28)20-3-2-4-22(33)27(20)34)21-10-9-19(32)12-23(21)36-30(31)41;31-16-7-9-19-22(11-16)34-29(40)30(19)24(18-2-1-3-20(32)25(18)33)26-23(36(30)12-14-4-5-14)13-41-27-17-8-6-15(28(38)39)10-21(17)35-37(26)27;;/h2-4,7-12,16,25-26,28,35,39H,5-6,13-15H2,1H3,(H,36,41);1-3,6-11,14,23-24,26H,4-5,12-13H2,(H,34,40)(H,38,39);1H4;1H/p-1/t25-,26-,28+,31+;23-,24-,26+,30+;;/m00../s1.

What are the key properties of (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?

(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 has a molecular weight of 1379.89 g/mol, XLogP of 8.48, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 159506264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).