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

C31H30Cl2FN5O8 — CID 157287980

About 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

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 (PubChem CID 157287980) has the molecular formula C31H30Cl2FN5O8 and a molecular weight of 690.51 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 157287980
• Molecular Formula: C31H30Cl2FN5O8
• Molecular Weight: 690.51 g/mol
• Exact Mass: 689.15
• IUPAC Name: 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
• SMILES: C.COC(=O)c1ccc(C(O)C[C@H]2[C@@H]([N+](=O)[O-])[C@H](c3ccnc(Cl)c3F)[C@]3(C(=O)Nc4cc(Cl)ccc43)N2CC2CC2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C30H26Cl2FN5O8.CH4/c1-46-28(40)15-4-6-17(21(10-15)37(42)43)23(39)12-22-26(38(44)45)24(18-8-9-34-27(32)25(18)33)30(36(22)13-14-2-3-14)19-7-5-16(31)11-20(19)35-29(30)41;/h4-11,14,22-24,26,39H,2-3,12-13H2,1H3,(H,35,41);1H4/t22-,23?,24-,26+,30+;/m0./s1
• InChIKey: BALSIRALRZVFEF-DHKVUVDJSA-N
• XLogP: 5.65
• TPSA: 178.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.51
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', '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 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C.COC(=O)c1ccc(C(O)C[C@H]2[C@@H]([N+](=O)[O-])[C@H](c3ccnc(Cl)c3F)[C@]3(C(=O)Nc4cc(Cl)ccc43)N2CC2CC2)c([N+](=O)[O-])c1.

What is the InChIKey of 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?

The InChIKey is BALSIRALRZVFEF-DHKVUVDJSA-N. The full InChI is InChI=1S/C30H26Cl2FN5O8.CH4/c1-46-28(40)15-4-6-17(21(10-15)37(42)43)23(39)12-22-26(38(44)45)24(18-8-9-34-27(32)25(18)33)30(36(22)13-14-2-3-14)19-7-5-16(31)11-20(19)35-29(30)41;/h4-11,14,22-24,26,39H,2-3,12-13H2,1H3,(H,35,41);1H4/t22-,23?,24-,26+,30+;/m0./s1.

What are the key properties of 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?

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 has a molecular weight of 690.51 g/mol, XLogP of 5.65, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 157287980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).