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

C33H35Cl2FN4O6 — CID 130381269

About 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

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 (PubChem CID 130381269) has the molecular formula C33H35Cl2FN4O6 and a molecular weight of 673.57 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 130381269
• Molecular Formula: C33H35Cl2FN4O6
• Molecular Weight: 673.57 g/mol
• Exact Mass: 672.19
• IUPAC Name: 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
• SMILES: C=C(Cl)/C=C\C=C(/F)[C@H]1[C@H](NCc2ccc(C(=O)OC)cc2[N+](=O)[O-])[C@H](CO)N(CC2CCCC2)[C@@]12C(=O)Nc1cc(Cl)ccc12
• InChI: InChI=1S/C33H35Cl2FN4O6/c1-19(34)6-5-9-25(36)29-30(37-16-22-11-10-21(31(42)46-2)14-27(22)40(44)45)28(18-41)39(17-20-7-3-4-8-20)33(29)24-13-12-23(35)15-26(24)38-32(33)43/h5-6,9-15,20,28-30,37,41H,1,3-4,7-8,16-18H2,2H3,(H,38,43)/b6-5-,25-9-/t28-,29-,30+,33+/m0/s1
• InChIKey: QAXCTDIPKBARTB-VVYODZIQSA-N
• XLogP: 5.99
• TPSA: 134.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.57
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=C(Cl)/C=C\C=C(/F)[C@H]1[C@H](NCc2ccc(C(=O)OC)cc2[N+](=O)[O-])[C@H](CO)N(CC2CCCC2)[C@@]12C(=O)Nc1cc(Cl)ccc12.

What is the InChIKey of 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?

The InChIKey is QAXCTDIPKBARTB-VVYODZIQSA-N. The full InChI is InChI=1S/C33H35Cl2FN4O6/c1-19(34)6-5-9-25(36)29-30(37-16-22-11-10-21(31(42)46-2)14-27(22)40(44)45)28(18-41)39(17-20-7-3-4-8-20)33(29)24-13-12-23(35)15-26(24)38-32(33)43/h5-6,9-15,20,28-30,37,41H,1,3-4,7-8,16-18H2,2H3,(H,38,43)/b6-5-,25-9-/t28-,29-,30+,33+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 673.57 g/mol, XLogP of 5.99, 11 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'-[(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 is sourced from PubChem (CID 130381269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).