ethyl (E)-3-[2-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-5,7-dimethoxy-3,4-dihydro-1H-isoquinolin-6-yl]prop-2-enoate

C34H34F3N3O7 — CID 59418161

About ethyl (E)-3-[2-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-5,7-dimethoxy-3,4-dihydro-1H-isoquinolin-6-yl]prop-2-enoate

ethyl (E)-3-[2-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-5,7-dimethoxy-3,4-dihydro-1H-isoquinolin-6-yl]prop-2-enoate (PubChem CID 59418161) has the molecular formula C34H34F3N3O7 and a molecular weight of 653.65 g/mol. Its IUPAC name is ethyl (E)-3-[2-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-5,7-dimethoxy-3,4-dihydro-1H-isoquinolin-6-yl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-3-[2-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-5,7-dimethoxy-3,4-dihydro-1H-isoquinolin-6-yl]prop-2-enoate
• PubChem CID: 59418161
• Molecular Formula: C34H34F3N3O7
• Molecular Weight: 653.65 g/mol
• Exact Mass: 653.23
• IUPAC Name: ethyl (E)-3-[2-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-5,7-dimethoxy-3,4-dihydro-1H-isoquinolin-6-yl]prop-2-enoate
• SMILES: CCOC(=O)/C=C/c1c(OC)cc2c(c1OC)CCN(CC(O)(c1cn(Cc3ccccc3)c3cc([N+](=O)[O-])ccc13)C(F)(F)F)C2
• InChI: InChI=1S/C34H34F3N3O7/c1-4-47-31(41)13-12-27-30(45-2)16-23-19-38(15-14-25(23)32(27)46-3)21-33(42,34(35,36)37)28-20-39(18-22-8-6-5-7-9-22)29-17-24(40(43)44)10-11-26(28)29/h5-13,16-17,20,42H,4,14-15,18-19,21H2,1-3H3/b13-12+
• InChIKey: FDZNRAPNXGCLTH-OUKQBFOZSA-N
• XLogP: 6.00
• TPSA: 116.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.65
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 ethyl (E)-3-[2-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-5,7-dimethoxy-3,4-dihydro-1H-isoquinolin-6-yl]prop-2-enoate?

The IUPAC name of ethyl (E)-3-[2-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-5,7-dimethoxy-3,4-dihydro-1H-isoquinolin-6-yl]prop-2-enoate (CID 59418161) is ethyl (E)-3-[2-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-5,7-dimethoxy-3,4-dihydro-1H-isoquinolin-6-yl]prop-2-enoate.

What is the SMILES notation for ethyl (E)-3-[2-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-5,7-dimethoxy-3,4-dihydro-1H-isoquinolin-6-yl]prop-2-enoate?

The canonical SMILES for ethyl (E)-3-[2-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-5,7-dimethoxy-3,4-dihydro-1H-isoquinolin-6-yl]prop-2-enoate is CCOC(=O)/C=C/c1c(OC)cc2c(c1OC)CCN(CC(O)(c1cn(Cc3ccccc3)c3cc([N+](=O)[O-])ccc13)C(F)(F)F)C2.

What is the InChIKey of ethyl (E)-3-[2-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-5,7-dimethoxy-3,4-dihydro-1H-isoquinolin-6-yl]prop-2-enoate?

The InChIKey is FDZNRAPNXGCLTH-OUKQBFOZSA-N. The full InChI is InChI=1S/C34H34F3N3O7/c1-4-47-31(41)13-12-27-30(45-2)16-23-19-38(15-14-25(23)32(27)46-3)21-33(42,34(35,36)37)28-20-39(18-22-8-6-5-7-9-22)29-17-24(40(43)44)10-11-26(28)29/h5-13,16-17,20,42H,4,14-15,18-19,21H2,1-3H3/b13-12+.

What are the key properties of ethyl (E)-3-[2-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-5,7-dimethoxy-3,4-dihydro-1H-isoquinolin-6-yl]prop-2-enoate?

ethyl (E)-3-[2-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-5,7-dimethoxy-3,4-dihydro-1H-isoquinolin-6-yl]prop-2-enoate has a molecular weight of 653.65 g/mol, XLogP of 6.00, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-3-[2-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-5,7-dimethoxy-3,4-dihydro-1H-isoquinolin-6-yl]prop-2-enoate is sourced from PubChem (CID 59418161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).