2-[2-[2-[2-(7-nitroso-4-oxooctan-3-yl)phenoxy]ethyl]-1H-indol-5-yl]acetic acid

C26H30N2O5 — CID 54075816

IUPAC2-[2-[2-[2-(7-nitroso-4-oxooctan-3-yl)phenoxy]ethyl]-1H-indol-5-yl]acetic acid
SMILESCCC(C(=O)CCC(C)N=O)c1ccccc1OCCc1cc2cc(CC(=O)O)ccc2[nH]1
InChIInChI=1S/C26H30N2O5/c1-3-21(24(29)11-8-17(2)28-32)22-6-4-5-7-25(22)33-13-12-20-16-19-14-18(15-26(30)31)9-10-23(19)27-20/h4-7,9-10,14,16-17,21,27H,3,8,11-13,15H2,1-2H3,(H,30,31)
InChIKeyMJPDVBYKLOQPAS-UHFFFAOYSA-N
MW450.54 g/mol
LogP5.41
Rot. Bonds13

About 2-[2-[2-[2-(7-nitroso-4-oxooctan-3-yl)phenoxy]ethyl]-1H-indol-5-yl]acetic acid

2-[2-[2-[2-(7-nitroso-4-oxooctan-3-yl)phenoxy]ethyl]-1H-indol-5-yl]acetic acid (PubChem CID 54075816) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is 2-[2-[2-[2-(7-nitroso-4-oxooctan-3-yl)phenoxy]ethyl]-1H-indol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[2-(7-nitroso-4-oxooctan-3-yl)phenoxy]ethyl]-1H-indol-5-yl]acetic acid
PubChem CID54075816
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Name2-[2-[2-[2-(7-nitroso-4-oxooctan-3-yl)phenoxy]ethyl]-1H-indol-5-yl]acetic acid
SMILESCCC(C(=O)CCC(C)N=O)c1ccccc1OCCc1cc2cc(CC(=O)O)ccc2[nH]1
InChIInChI=1S/C26H30N2O5/c1-3-21(24(29)11-8-17(2)28-32)22-6-4-5-7-25(22)33-13-12-20-16-19-14-18(15-26(30)31)9-10-23(19)27-20/h4-7,9-10,14,16-17,21,27H,3,8,11-13,15H2,1-2H3,(H,30,31)
InChIKeyMJPDVBYKLOQPAS-UHFFFAOYSA-N
XLogP5.41
TPSA108.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-(7-nitroso-4-oxooctan-3-yl)phenoxy]ethyl]-1H-indol-5-yl]acetic acid?
The IUPAC name of 2-[2-[2-[2-(7-nitroso-4-oxooctan-3-yl)phenoxy]ethyl]-1H-indol-5-yl]acetic acid (CID 54075816) is 2-[2-[2-[2-(7-nitroso-4-oxooctan-3-yl)phenoxy]ethyl]-1H-indol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-[2-(7-nitroso-4-oxooctan-3-yl)phenoxy]ethyl]-1H-indol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[2-[2-(7-nitroso-4-oxooctan-3-yl)phenoxy]ethyl]-1H-indol-5-yl]acetic acid is CCC(C(=O)CCC(C)N=O)c1ccccc1OCCc1cc2cc(CC(=O)O)ccc2[nH]1.
What is the InChIKey of 2-[2-[2-[2-(7-nitroso-4-oxooctan-3-yl)phenoxy]ethyl]-1H-indol-5-yl]acetic acid?
The InChIKey is MJPDVBYKLOQPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-3-21(24(29)11-8-17(2)28-32)22-6-4-5-7-25(22)33-13-12-20-16-19-14-18(15-26(30)31)9-10-23(19)27-20/h4-7,9-10,14,16-17,21,27H,3,8,11-13,15H2,1-2H3,(H,30,31).
What are the key properties of 2-[2-[2-[2-(7-nitroso-4-oxooctan-3-yl)phenoxy]ethyl]-1H-indol-5-yl]acetic acid?
2-[2-[2-[2-(7-nitroso-4-oxooctan-3-yl)phenoxy]ethyl]-1H-indol-5-yl]acetic acid has a molecular weight of 450.54 g/mol, XLogP of 5.41, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-(7-nitroso-4-oxooctan-3-yl)phenoxy]ethyl]-1H-indol-5-yl]acetic acid is sourced from PubChem (CID 54075816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).