6-[(E)-[5-amino-3-(4-carboxyphenyl)-1-(4-fluorophenyl)-2-(oxan-4-yl)indol-6-yl]methylideneamino]-4-hydroxyoxane-2-carboxylic acid

C33H32FN3O7 — CID 155734387

IUPAC6-[(E)-[5-amino-3-(4-carboxyphenyl)-1-(4-fluorophenyl)-2-(oxan-4-yl)indol-6-yl]methylideneamino]-4-hydroxyoxane-2-carboxylic acid
SMILESNc1cc2c(-c3ccc(C(=O)O)cc3)c(C3CCOCC3)n(-c3ccc(F)cc3)c2cc1/C=N/C1CC(O)CC(C(=O)O)O1
InChIInChI=1S/C33H32FN3O7/c34-22-5-7-23(8-6-22)37-27-13-21(17-36-29-15-24(38)14-28(44-29)33(41)42)26(35)16-25(27)30(31(37)19-9-11-43-12-10-19)18-1-3-20(4-2-18)32(39)40/h1-8,13,16-17,19,24,28-29,38H,9-12,14-15,35H2,(H,39,40)(H,41,42)/b36-17+
InChIKeyNQTXKCRZJQLSMZ-KULFSUQXSA-N
MW601.63 g/mol
LogP4.98
Rot. Bonds7

About 6-[(E)-[5-amino-3-(4-carboxyphenyl)-1-(4-fluorophenyl)-2-(oxan-4-yl)indol-6-yl]methylideneamino]-4-hydroxyoxane-2-carboxylic acid

6-[(E)-[5-amino-3-(4-carboxyphenyl)-1-(4-fluorophenyl)-2-(oxan-4-yl)indol-6-yl]methylideneamino]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 155734387) has the molecular formula C33H32FN3O7 and a molecular weight of 601.63 g/mol. Its IUPAC name is 6-[(E)-[5-amino-3-(4-carboxyphenyl)-1-(4-fluorophenyl)-2-(oxan-4-yl)indol-6-yl]methylideneamino]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[(E)-[5-amino-3-(4-carboxyphenyl)-1-(4-fluorophenyl)-2-(oxan-4-yl)indol-6-yl]methylideneamino]-4-hydroxyoxane-2-carboxylic acid
PubChem CID155734387
Molecular FormulaC33H32FN3O7
Molecular Weight601.63 g/mol
Exact Mass601.22
IUPAC Name6-[(E)-[5-amino-3-(4-carboxyphenyl)-1-(4-fluorophenyl)-2-(oxan-4-yl)indol-6-yl]methylideneamino]-4-hydroxyoxane-2-carboxylic acid
SMILESNc1cc2c(-c3ccc(C(=O)O)cc3)c(C3CCOCC3)n(-c3ccc(F)cc3)c2cc1/C=N/C1CC(O)CC(C(=O)O)O1
InChIInChI=1S/C33H32FN3O7/c34-22-5-7-23(8-6-22)37-27-13-21(17-36-29-15-24(38)14-28(44-29)33(41)42)26(35)16-25(27)30(31(37)19-9-11-43-12-10-19)18-1-3-20(4-2-18)32(39)40/h1-8,13,16-17,19,24,28-29,38H,9-12,14-15,35H2,(H,39,40)(H,41,42)/b36-17+
InChIKeyNQTXKCRZJQLSMZ-KULFSUQXSA-N
XLogP4.98
TPSA156.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.63
LogP ≤ 54.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-[5-amino-3-(4-carboxyphenyl)-1-(4-fluorophenyl)-2-(oxan-4-yl)indol-6-yl]methylideneamino]-4-hydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-[(E)-[5-amino-3-(4-carboxyphenyl)-1-(4-fluorophenyl)-2-(oxan-4-yl)indol-6-yl]methylideneamino]-4-hydroxyoxane-2-carboxylic acid (CID 155734387) is 6-[(E)-[5-amino-3-(4-carboxyphenyl)-1-(4-fluorophenyl)-2-(oxan-4-yl)indol-6-yl]methylideneamino]-4-hydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-[(E)-[5-amino-3-(4-carboxyphenyl)-1-(4-fluorophenyl)-2-(oxan-4-yl)indol-6-yl]methylideneamino]-4-hydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-[(E)-[5-amino-3-(4-carboxyphenyl)-1-(4-fluorophenyl)-2-(oxan-4-yl)indol-6-yl]methylideneamino]-4-hydroxyoxane-2-carboxylic acid is Nc1cc2c(-c3ccc(C(=O)O)cc3)c(C3CCOCC3)n(-c3ccc(F)cc3)c2cc1/C=N/C1CC(O)CC(C(=O)O)O1.
What is the InChIKey of 6-[(E)-[5-amino-3-(4-carboxyphenyl)-1-(4-fluorophenyl)-2-(oxan-4-yl)indol-6-yl]methylideneamino]-4-hydroxyoxane-2-carboxylic acid?
The InChIKey is NQTXKCRZJQLSMZ-KULFSUQXSA-N. The full InChI is InChI=1S/C33H32FN3O7/c34-22-5-7-23(8-6-22)37-27-13-21(17-36-29-15-24(38)14-28(44-29)33(41)42)26(35)16-25(27)30(31(37)19-9-11-43-12-10-19)18-1-3-20(4-2-18)32(39)40/h1-8,13,16-17,19,24,28-29,38H,9-12,14-15,35H2,(H,39,40)(H,41,42)/b36-17+.
What are the key properties of 6-[(E)-[5-amino-3-(4-carboxyphenyl)-1-(4-fluorophenyl)-2-(oxan-4-yl)indol-6-yl]methylideneamino]-4-hydroxyoxane-2-carboxylic acid?
6-[(E)-[5-amino-3-(4-carboxyphenyl)-1-(4-fluorophenyl)-2-(oxan-4-yl)indol-6-yl]methylideneamino]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 601.63 g/mol, XLogP of 4.98, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-[5-amino-3-(4-carboxyphenyl)-1-(4-fluorophenyl)-2-(oxan-4-yl)indol-6-yl]methylideneamino]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 155734387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).