5-[[[(2'S,3R,3'R,4'R)-6-chloro-4'-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1'-(cyclopropylmethyl)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-yl]amino]methyl]-2-methoxy-4-nitrobenzoic acid

C31H31Cl2FN4O7 — CID 130381346

About 5-[[[(2'S,3R,3'R,4'R)-6-chloro-4'-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1'-(cyclopropylmethyl)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-yl]amino]methyl]-2-methoxy-4-nitrobenzoic acid

5-[[[(2'S,3R,3'R,4'R)-6-chloro-4'-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1'-(cyclopropylmethyl)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-yl]amino]methyl]-2-methoxy-4-nitrobenzoic acid (PubChem CID 130381346) has the molecular formula C31H31Cl2FN4O7 and a molecular weight of 661.51 g/mol. Its IUPAC name is 5-[[[(2'S,3R,3'R,4'R)-6-chloro-4'-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1'-(cyclopropylmethyl)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-yl]amino]methyl]-2-methoxy-4-nitrobenzoic acid.

Molecular Properties

• Compound Name: 5-[[[(2'S,3R,3'R,4'R)-6-chloro-4'-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1'-(cyclopropylmethyl)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-yl]amino]methyl]-2-methoxy-4-nitrobenzoic acid
• PubChem CID: 130381346
• Molecular Formula: C31H31Cl2FN4O7
• Molecular Weight: 661.51 g/mol
• Exact Mass: 660.16
• IUPAC Name: 5-[[[(2'S,3R,3'R,4'R)-6-chloro-4'-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1'-(cyclopropylmethyl)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-yl]amino]methyl]-2-methoxy-4-nitrobenzoic acid
• SMILES: C=C(Cl)/C=C\C=C(/F)[C@@H]1[C@@H](NCc2cc(C(=O)O)c(OC)cc2[N+](=O)[O-])[C@@H](CO)N(CC2CC2)[C@]12C(=O)Nc1cc(Cl)ccc12
• InChI: InChI=1S/C31H31Cl2FN4O7/c1-16(32)4-3-5-22(34)27-28(35-13-18-10-20(29(40)41)26(45-2)12-24(18)38(43)44)25(15-39)37(14-17-6-7-17)31(27)21-9-8-19(33)11-23(21)36-30(31)42/h3-5,8-12,17,25,27-28,35,39H,1,6-7,13-15H2,2H3,(H,36,42)(H,40,41)/b4-3-,22-5-/t25-,27-,28+,31+/m1/s1
• InChIKey: ZPLNZVVVPSHURR-RJIFKXFRSA-N
• XLogP: 5.13
• TPSA: 154.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.51
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	4
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 5-[[[(2'S,3R,3'R,4'R)-6-chloro-4'-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1'-(cyclopropylmethyl)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-yl]amino]methyl]-2-methoxy-4-nitrobenzoic acid?

The IUPAC name of 5-[[[(2'S,3R,3'R,4'R)-6-chloro-4'-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1'-(cyclopropylmethyl)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-yl]amino]methyl]-2-methoxy-4-nitrobenzoic acid (CID 130381346) is 5-[[[(2'S,3R,3'R,4'R)-6-chloro-4'-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1'-(cyclopropylmethyl)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-yl]amino]methyl]-2-methoxy-4-nitrobenzoic acid.

What is the SMILES notation for 5-[[[(2'S,3R,3'R,4'R)-6-chloro-4'-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1'-(cyclopropylmethyl)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-yl]amino]methyl]-2-methoxy-4-nitrobenzoic acid?

The canonical SMILES for 5-[[[(2'S,3R,3'R,4'R)-6-chloro-4'-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1'-(cyclopropylmethyl)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-yl]amino]methyl]-2-methoxy-4-nitrobenzoic acid is C=C(Cl)/C=C\C=C(/F)[C@@H]1[C@@H](NCc2cc(C(=O)O)c(OC)cc2[N+](=O)[O-])[C@@H](CO)N(CC2CC2)[C@]12C(=O)Nc1cc(Cl)ccc12.

What is the InChIKey of 5-[[[(2'S,3R,3'R,4'R)-6-chloro-4'-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1'-(cyclopropylmethyl)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-yl]amino]methyl]-2-methoxy-4-nitrobenzoic acid?

The InChIKey is ZPLNZVVVPSHURR-RJIFKXFRSA-N. The full InChI is InChI=1S/C31H31Cl2FN4O7/c1-16(32)4-3-5-22(34)27-28(35-13-18-10-20(29(40)41)26(45-2)12-24(18)38(43)44)25(15-39)37(14-17-6-7-17)31(27)21-9-8-19(33)11-23(21)36-30(31)42/h3-5,8-12,17,25,27-28,35,39H,1,6-7,13-15H2,2H3,(H,36,42)(H,40,41)/b4-3-,22-5-/t25-,27-,28+,31+/m1/s1.

What are the key properties of 5-[[[(2'S,3R,3'R,4'R)-6-chloro-4'-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1'-(cyclopropylmethyl)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-yl]amino]methyl]-2-methoxy-4-nitrobenzoic acid?

5-[[[(2'S,3R,3'R,4'R)-6-chloro-4'-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1'-(cyclopropylmethyl)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-yl]amino]methyl]-2-methoxy-4-nitrobenzoic acid has a molecular weight of 661.51 g/mol, XLogP of 5.13, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[(2'S,3R,3'R,4'R)-6-chloro-4'-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1'-(cyclopropylmethyl)-2'-(hydroxymethyl)-2-oxospiro[1H-indole-3,5'-pyrrolidine]-3'-yl]amino]methyl]-2-methoxy-4-nitrobenzoic acid is sourced from PubChem (CID 130381346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).