2-[4-(3-phenoxazin-10-ylpropoxy)-1H-indol-3-yl]acetic acid

C25H22N2O4 — CID 68894491

IUPAC2-[4-(3-phenoxazin-10-ylpropoxy)-1H-indol-3-yl]acetic acid
SMILESO=C(O)Cc1c[nH]c2cccc(OCCCN3c4ccccc4Oc4ccccc43)c12
InChIInChI=1S/C25H22N2O4/c28-24(29)15-17-16-26-18-7-5-12-23(25(17)18)30-14-6-13-27-19-8-1-3-10-21(19)31-22-11-4-2-9-20(22)27/h1-5,7-12,16,26H,6,13-15H2,(H,28,29)
InChIKeyYAFGKVBVXMEJBS-UHFFFAOYSA-N
MW414.46 g/mol
LogP5.51
Rot. Bonds7

About 2-[4-(3-phenoxazin-10-ylpropoxy)-1H-indol-3-yl]acetic acid

2-[4-(3-phenoxazin-10-ylpropoxy)-1H-indol-3-yl]acetic acid (PubChem CID 68894491) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is 2-[4-(3-phenoxazin-10-ylpropoxy)-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-phenoxazin-10-ylpropoxy)-1H-indol-3-yl]acetic acid
PubChem CID68894491
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name2-[4-(3-phenoxazin-10-ylpropoxy)-1H-indol-3-yl]acetic acid
SMILESO=C(O)Cc1c[nH]c2cccc(OCCCN3c4ccccc4Oc4ccccc43)c12
InChIInChI=1S/C25H22N2O4/c28-24(29)15-17-16-26-18-7-5-12-23(25(17)18)30-14-6-13-27-19-8-1-3-10-21(19)31-22-11-4-2-9-20(22)27/h1-5,7-12,16,26H,6,13-15H2,(H,28,29)
InChIKeyYAFGKVBVXMEJBS-UHFFFAOYSA-N
XLogP5.51
TPSA74.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.46
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_666_B(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-ethoxy-1H-indol-3-yl)acetic acid
CID 45094545
2-[4-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]-1H-indol-3-yl]acetic acid
CID 68898562
2-(4-benzoyloxy-1H-indol-3-yl)acetic acid
CID 14185779
2-[4-[3-(5,7-dichloro-2-methylquinolin-8-yl)oxypropoxy]-1H-indol-3-yl]acetic acid
CID 68895283
2-[2-[2-[(2S)-4-hexyl-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid
CID 10273040
ethane;10-hexylphenoxazine
CID 143421722
N-(6-phenoxazin-10-ylhexyl)-N-phenylaniline
CID 54754280
2-[2-[2-[(2S)-4-hexyl-2-methyl-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid;methane
CID 157301754
4-ethoxy-3-ethyl-1H-indole
CID 171816854
sodium 3-phenoxazin-10-ylpropanoate
CID 139603651
2-[2-[2-[4-(2-hydroxyethyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid
CID 11187864
[3-[2-(dimethylamino)-2-oxoethyl]-1H-indol-4-yl] acetate
CID 166106979

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-phenoxazin-10-ylpropoxy)-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[4-(3-phenoxazin-10-ylpropoxy)-1H-indol-3-yl]acetic acid (CID 68894491) is 2-[4-(3-phenoxazin-10-ylpropoxy)-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-phenoxazin-10-ylpropoxy)-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[4-(3-phenoxazin-10-ylpropoxy)-1H-indol-3-yl]acetic acid is O=C(O)Cc1c[nH]c2cccc(OCCCN3c4ccccc4Oc4ccccc43)c12.
What is the InChIKey of 2-[4-(3-phenoxazin-10-ylpropoxy)-1H-indol-3-yl]acetic acid?
The InChIKey is YAFGKVBVXMEJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4/c28-24(29)15-17-16-26-18-7-5-12-23(25(17)18)30-14-6-13-27-19-8-1-3-10-21(19)31-22-11-4-2-9-20(22)27/h1-5,7-12,16,26H,6,13-15H2,(H,28,29).
What are the key properties of 2-[4-(3-phenoxazin-10-ylpropoxy)-1H-indol-3-yl]acetic acid?
2-[4-(3-phenoxazin-10-ylpropoxy)-1H-indol-3-yl]acetic acid has a molecular weight of 414.46 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-phenoxazin-10-ylpropoxy)-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 68894491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).