5-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid

C26H22F3N3O5S — CID 59418057

IUPAC5-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)CCN(CC(O)(c1cn(Cc3ccccc3)c3cc([N+](=O)[O-])ccc13)C(F)(F)F)C2
InChIInChI=1S/C26H22F3N3O5S/c27-26(28,29)25(35,15-30-9-8-22-17(13-30)10-23(38-22)24(33)34)20-14-31(12-16-4-2-1-3-5-16)21-11-18(32(36)37)6-7-19(20)21/h1-7,10-11,14,35H,8-9,12-13,15H2,(H,33,34)
InChIKeyGKYFJKHKKFXHLE-UHFFFAOYSA-N
MW545.54 g/mol
LogP5.17
Rot. Bonds7

About 5-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid

5-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid (PubChem CID 59418057) has the molecular formula C26H22F3N3O5S and a molecular weight of 545.54 g/mol. Its IUPAC name is 5-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid
PubChem CID59418057
Molecular FormulaC26H22F3N3O5S
Molecular Weight545.54 g/mol
Exact Mass545.12
IUPAC Name5-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)CCN(CC(O)(c1cn(Cc3ccccc3)c3cc([N+](=O)[O-])ccc13)C(F)(F)F)C2
InChIInChI=1S/C26H22F3N3O5S/c27-26(28,29)25(35,15-30-9-8-22-17(13-30)10-23(38-22)24(33)34)20-14-31(12-16-4-2-1-3-5-16)21-11-18(32(36)37)6-7-19(20)21/h1-7,10-11,14,35H,8-9,12-13,15H2,(H,33,34)
InChIKeyGKYFJKHKKFXHLE-UHFFFAOYSA-N
XLogP5.17
TPSA108.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.54
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid?
The IUPAC name of 5-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid (CID 59418057) is 5-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid is O=C(O)c1cc2c(s1)CCN(CC(O)(c1cn(Cc3ccccc3)c3cc([N+](=O)[O-])ccc13)C(F)(F)F)C2.
What is the InChIKey of 5-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid?
The InChIKey is GKYFJKHKKFXHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O5S/c27-26(28,29)25(35,15-30-9-8-22-17(13-30)10-23(38-22)24(33)34)20-14-31(12-16-4-2-1-3-5-16)21-11-18(32(36)37)6-7-19(20)21/h1-7,10-11,14,35H,8-9,12-13,15H2,(H,33,34).
What are the key properties of 5-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid?
5-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid has a molecular weight of 545.54 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid is sourced from PubChem (CID 59418057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).