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

C32H31Cl2FN4O7 — CID 118895861

About 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

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 (PubChem CID 118895861) has the molecular formula C32H31Cl2FN4O7 and a molecular weight of 673.53 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 118895861
• Molecular Formula: C32H31Cl2FN4O7
• Molecular Weight: 673.53 g/mol
• Exact Mass: 672.16
• IUPAC Name: 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
• SMILES: COC(=O)c1cc([N+](=O)[O-])c(CN[C@H]2[C@@H](CO)N(CC3CC3)[C@]3(C(=O)Nc4cc(Cl)ccc43)[C@@H]2c2cccc(Cl)c2F)cc1OC
• InChI: InChI=1S/C32H31Cl2FN4O7/c1-45-26-10-17(24(39(43)44)12-20(26)30(41)46-2)13-36-29-25(15-40)38(14-16-6-7-16)32(27(29)19-4-3-5-22(34)28(19)35)21-9-8-18(33)11-23(21)37-31(32)42/h3-5,8-12,16,25,27,29,36,40H,6-7,13-15H2,1-2H3,(H,37,42)/t25-,27-,29+,32+/m1/s1
• InChIKey: KLLUWDIYFPKVQV-TUAUZHGTSA-N
• XLogP: 5.01
• TPSA: 143.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.53
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)c1cc([N+](=O)[O-])c(CN[C@H]2[C@@H](CO)N(CC3CC3)[C@]3(C(=O)Nc4cc(Cl)ccc43)[C@@H]2c2cccc(Cl)c2F)cc1OC.

What is the InChIKey of 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?

The InChIKey is KLLUWDIYFPKVQV-TUAUZHGTSA-N. The full InChI is InChI=1S/C32H31Cl2FN4O7/c1-45-26-10-17(24(39(43)44)12-20(26)30(41)46-2)13-36-29-25(15-40)38(14-16-6-7-16)32(27(29)19-4-3-5-22(34)28(19)35)21-9-8-18(33)11-23(21)37-31(32)42/h3-5,8-12,16,25,27,29,36,40H,6-7,13-15H2,1-2H3,(H,37,42)/t25-,27-,29+,32+/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 673.53 g/mol, XLogP of 5.01, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 118895861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).