methyl 4-[(3S,3'S,3'aS,7'aS)-6-chloro-3'-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1'-[(2-methylcyclopropyl)methyl]-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-3-methoxybenzoate

C34H34Cl2FN3O5 — CID 146426318

About methyl 4-[(3S,3'S,3'aS,7'aS)-6-chloro-3'-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1'-[(2-methylcyclopropyl)methyl]-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-3-methoxybenzoate

methyl 4-[(3S,3'S,3'aS,7'aS)-6-chloro-3'-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1'-[(2-methylcyclopropyl)methyl]-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-3-methoxybenzoate (PubChem CID 146426318) has the molecular formula C34H34Cl2FN3O5 and a molecular weight of 654.57 g/mol. Its IUPAC name is methyl 4-[(3S,3'S,3'aS,7'aS)-6-chloro-3'-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1'-[(2-methylcyclopropyl)methyl]-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-3-methoxybenzoate.

Molecular Properties

• Compound Name: methyl 4-[(3S,3'S,3'aS,7'aS)-6-chloro-3'-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1'-[(2-methylcyclopropyl)methyl]-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-3-methoxybenzoate
• PubChem CID: 146426318
• Molecular Formula: C34H34Cl2FN3O5
• Molecular Weight: 654.57 g/mol
• Exact Mass: 653.19
• IUPAC Name: methyl 4-[(3S,3'S,3'aS,7'aS)-6-chloro-3'-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1'-[(2-methylcyclopropyl)methyl]-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-3-methoxybenzoate
• SMILES: C=C(Cl)/C=C\C=C(/F)[C@H]1[C@@H]2C(=O)N(c3ccc(C(=O)OC)cc3OC)CC[C@@H]2N(CC2CC2C)[C@@]12C(=O)Nc1cc(Cl)ccc12
• InChI: InChI=1S/C34H34Cl2FN3O5/c1-18-14-21(18)17-40-27-12-13-39(26-11-8-20(32(42)45-4)15-28(26)44-3)31(41)29(27)30(24(37)7-5-6-19(2)35)34(40)23-10-9-22(36)16-25(23)38-33(34)43/h5-11,15-16,18,21,27,29-30H,2,12-14,17H2,1,3-4H3,(H,38,43)/b6-5-,24-7-/t18?,21?,27-,29+,30-,34+/m0/s1
• InChIKey: MYHJVAGUELXTIY-AWFMNFTQSA-N
• XLogP: 6.45
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.57
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S,3'S,3'aS,7'aS)-6-chloro-3'-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1'-[(2-methylcyclopropyl)methyl]-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-3-methoxybenzoate?

The IUPAC name of methyl 4-[(3S,3'S,3'aS,7'aS)-6-chloro-3'-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1'-[(2-methylcyclopropyl)methyl]-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-3-methoxybenzoate (CID 146426318) is methyl 4-[(3S,3'S,3'aS,7'aS)-6-chloro-3'-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1'-[(2-methylcyclopropyl)methyl]-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-3-methoxybenzoate.

What is the SMILES notation for methyl 4-[(3S,3'S,3'aS,7'aS)-6-chloro-3'-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1'-[(2-methylcyclopropyl)methyl]-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-3-methoxybenzoate?

The canonical SMILES for methyl 4-[(3S,3'S,3'aS,7'aS)-6-chloro-3'-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1'-[(2-methylcyclopropyl)methyl]-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-3-methoxybenzoate is C=C(Cl)/C=C\C=C(/F)[C@H]1[C@@H]2C(=O)N(c3ccc(C(=O)OC)cc3OC)CC[C@@H]2N(CC2CC2C)[C@@]12C(=O)Nc1cc(Cl)ccc12.

What is the InChIKey of methyl 4-[(3S,3'S,3'aS,7'aS)-6-chloro-3'-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1'-[(2-methylcyclopropyl)methyl]-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-3-methoxybenzoate?

The InChIKey is MYHJVAGUELXTIY-AWFMNFTQSA-N. The full InChI is InChI=1S/C34H34Cl2FN3O5/c1-18-14-21(18)17-40-27-12-13-39(26-11-8-20(32(42)45-4)15-28(26)44-3)31(41)29(27)30(24(37)7-5-6-19(2)35)34(40)23-10-9-22(36)16-25(23)38-33(34)43/h5-11,15-16,18,21,27,29-30H,2,12-14,17H2,1,3-4H3,(H,38,43)/b6-5-,24-7-/t18?,21?,27-,29+,30-,34+/m0/s1.

What are the key properties of methyl 4-[(3S,3'S,3'aS,7'aS)-6-chloro-3'-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1'-[(2-methylcyclopropyl)methyl]-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-3-methoxybenzoate?

methyl 4-[(3S,3'S,3'aS,7'aS)-6-chloro-3'-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1'-[(2-methylcyclopropyl)methyl]-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-3-methoxybenzoate has a molecular weight of 654.57 g/mol, XLogP of 6.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(3S,3'S,3'aS,7'aS)-6-chloro-3'-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1'-[(2-methylcyclopropyl)methyl]-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-3-methoxybenzoate is sourced from PubChem (CID 146426318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).