4-[[2-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-3,4-dihydro-1H-isoquinolin-8-yl]oxy]butanoic acid

C31H30F3N3O6 — CID 59417929

IUPAC4-[[2-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-3,4-dihydro-1H-isoquinolin-8-yl]oxy]butanoic acid
SMILESO=C(O)CCCOc1cccc2c1CN(CC(O)(c1cn(Cc3ccccc3)c3cc([N+](=O)[O-])ccc13)C(F)(F)F)CC2
InChIInChI=1S/C31H30F3N3O6/c32-31(33,34)30(40,20-35-14-13-22-8-4-9-28(25(22)18-35)43-15-5-10-29(38)39)26-19-36(17-21-6-2-1-3-7-21)27-16-23(37(41)42)11-12-24(26)27/h1-4,6-9,11-12,16,19,40H,5,10,13-15,17-18,20H2,(H,38,39)
InChIKeyPWXLEXZRVLQXOM-UHFFFAOYSA-N
MW597.59 g/mol
LogP5.65
Rot. Bonds11

About 4-[[2-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-3,4-dihydro-1H-isoquinolin-8-yl]oxy]butanoic acid

4-[[2-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-3,4-dihydro-1H-isoquinolin-8-yl]oxy]butanoic acid (PubChem CID 59417929) has the molecular formula C31H30F3N3O6 and a molecular weight of 597.59 g/mol. Its IUPAC name is 4-[[2-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-3,4-dihydro-1H-isoquinolin-8-yl]oxy]butanoic acid.

Molecular Properties

Compound Name4-[[2-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-3,4-dihydro-1H-isoquinolin-8-yl]oxy]butanoic acid
PubChem CID59417929
Molecular FormulaC31H30F3N3O6
Molecular Weight597.59 g/mol
Exact Mass597.21
IUPAC Name4-[[2-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-3,4-dihydro-1H-isoquinolin-8-yl]oxy]butanoic acid
SMILESO=C(O)CCCOc1cccc2c1CN(CC(O)(c1cn(Cc3ccccc3)c3cc([N+](=O)[O-])ccc13)C(F)(F)F)CC2
InChIInChI=1S/C31H30F3N3O6/c32-31(33,34)30(40,20-35-14-13-22-8-4-9-28(25(22)18-35)43-15-5-10-29(38)39)26-19-36(17-21-6-2-1-3-7-21)27-16-23(37(41)42)11-12-24(26)27/h1-4,6-9,11-12,16,19,40H,5,10,13-15,17-18,20H2,(H,38,39)
InChIKeyPWXLEXZRVLQXOM-UHFFFAOYSA-N
XLogP5.65
TPSA118.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.59
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[2-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-3,4-dihydro-1H-isoquinolin-8-yl]oxy]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-3,4-dihydro-1H-isoquinolin-8-yl]oxy]butanoic acid?
The IUPAC name of 4-[[2-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-3,4-dihydro-1H-isoquinolin-8-yl]oxy]butanoic acid (CID 59417929) is 4-[[2-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-3,4-dihydro-1H-isoquinolin-8-yl]oxy]butanoic acid.
What is the SMILES notation for 4-[[2-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-3,4-dihydro-1H-isoquinolin-8-yl]oxy]butanoic acid?
The canonical SMILES for 4-[[2-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-3,4-dihydro-1H-isoquinolin-8-yl]oxy]butanoic acid is O=C(O)CCCOc1cccc2c1CN(CC(O)(c1cn(Cc3ccccc3)c3cc([N+](=O)[O-])ccc13)C(F)(F)F)CC2.
What is the InChIKey of 4-[[2-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-3,4-dihydro-1H-isoquinolin-8-yl]oxy]butanoic acid?
The InChIKey is PWXLEXZRVLQXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N3O6/c32-31(33,34)30(40,20-35-14-13-22-8-4-9-28(25(22)18-35)43-15-5-10-29(38)39)26-19-36(17-21-6-2-1-3-7-21)27-16-23(37(41)42)11-12-24(26)27/h1-4,6-9,11-12,16,19,40H,5,10,13-15,17-18,20H2,(H,38,39).
What are the key properties of 4-[[2-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-3,4-dihydro-1H-isoquinolin-8-yl]oxy]butanoic acid?
4-[[2-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-3,4-dihydro-1H-isoquinolin-8-yl]oxy]butanoic acid has a molecular weight of 597.59 g/mol, XLogP of 5.65, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-3,4-dihydro-1H-isoquinolin-8-yl]oxy]butanoic acid is sourced from PubChem (CID 59417929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).