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

C33H31Cl2FN4O8 — CID 159175200

IUPACmethane;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
SMILESC.COC(=O)c1ccc(C(=O)C[C@H]2C([N+](=O)[O-])[C@H](c3cccc(Cl)c3F)[C@]3(C(=O)Nc4cc(Cl)ccc43)N2CC2CC2)c([N+](=O)[O-])c1C
InChIInChI=1S/C32H27Cl2FN4O8.CH4/c1-15-18(30(41)47-2)9-10-19(28(15)38(43)44)25(40)13-24-29(39(45)46)26(20-4-3-5-22(34)27(20)35)32(37(24)14-16-6-7-16)21-11-8-17(33)12-23(21)36-31(32)42;/h3-5,8-12,16,24,26,29H,6-7,13-14H2,1-2H3,(H,36,42);1H4/t24-,26-,29?,32+;/m0./s1
InChIKeyKMENZVSHHSKVCO-FVPDTTCESA-N
MW701.54 g/mol
LogP6.72
Rot. Bonds9

About 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

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 (PubChem CID 159175200) has the molecular formula C33H31Cl2FN4O8 and a molecular weight of 701.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethane;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
PubChem CID159175200
Molecular FormulaC33H31Cl2FN4O8
Molecular Weight701.54 g/mol
Exact Mass700.15
IUPAC Namemethane;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
SMILESC.COC(=O)c1ccc(C(=O)C[C@H]2C([N+](=O)[O-])[C@H](c3cccc(Cl)c3F)[C@]3(C(=O)Nc4cc(Cl)ccc43)N2CC2CC2)c([N+](=O)[O-])c1C
InChIInChI=1S/C32H27Cl2FN4O8.CH4/c1-15-18(30(41)47-2)9-10-19(28(15)38(43)44)25(40)13-24-29(39(45)46)26(20-4-3-5-22(34)27(20)35)32(37(24)14-16-6-7-16)21-11-8-17(33)12-23(21)36-31(32)42;/h3-5,8-12,16,24,26,29H,6-7,13-14H2,1-2H3,(H,36,42);1H4/t24-,26-,29?,32+;/m0./s1
InChIKeyKMENZVSHHSKVCO-FVPDTTCESA-N
XLogP6.72
TPSA161.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.54
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.COC(=O)c1ccc(C(=O)C[C@H]2C([N+](=O)[O-])[C@H](c3cccc(Cl)c3F)[C@]3(C(=O)Nc4cc(Cl)ccc43)N2CC2CC2)c([N+](=O)[O-])c1C.
What is the InChIKey of 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?
The InChIKey is KMENZVSHHSKVCO-FVPDTTCESA-N. The full InChI is InChI=1S/C32H27Cl2FN4O8.CH4/c1-15-18(30(41)47-2)9-10-19(28(15)38(43)44)25(40)13-24-29(39(45)46)26(20-4-3-5-22(34)27(20)35)32(37(24)14-16-6-7-16)21-11-8-17(33)12-23(21)36-31(32)42;/h3-5,8-12,16,24,26,29H,6-7,13-14H2,1-2H3,(H,36,42);1H4/t24-,26-,29?,32+;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 701.54 g/mol, XLogP of 6.72, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159175200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).