4-[4-[2-[5-(2-methylperoxyethyl)-1H-indol-2-yl]ethoxy]-3-propylphenoxy]phenol

C28H31NO5 — CID 54435635

IUPAC4-[4-[2-[5-(2-methylperoxyethyl)-1H-indol-2-yl]ethoxy]-3-propylphenoxy]phenol
SMILESCCCc1cc(Oc2ccc(O)cc2)ccc1OCCc1cc2cc(CCOOC)ccc2[nH]1
InChIInChI=1S/C28H31NO5/c1-3-4-21-19-26(34-25-8-6-24(30)7-9-25)10-12-28(21)32-15-14-23-18-22-17-20(13-16-33-31-2)5-11-27(22)29-23/h5-12,17-19,29-30H,3-4,13-16H2,1-2H3
InChIKeyWKNOHZCNELAULJ-UHFFFAOYSA-N
MW461.56 g/mol
LogP6.36
Rot. Bonds12

About 4-[4-[2-[5-(2-methylperoxyethyl)-1H-indol-2-yl]ethoxy]-3-propylphenoxy]phenol

4-[4-[2-[5-(2-methylperoxyethyl)-1H-indol-2-yl]ethoxy]-3-propylphenoxy]phenol (PubChem CID 54435635) has the molecular formula C28H31NO5 and a molecular weight of 461.56 g/mol. Its IUPAC name is 4-[4-[2-[5-(2-methylperoxyethyl)-1H-indol-2-yl]ethoxy]-3-propylphenoxy]phenol.

Molecular Properties

Compound Name4-[4-[2-[5-(2-methylperoxyethyl)-1H-indol-2-yl]ethoxy]-3-propylphenoxy]phenol
PubChem CID54435635
Molecular FormulaC28H31NO5
Molecular Weight461.56 g/mol
Exact Mass461.22
IUPAC Name4-[4-[2-[5-(2-methylperoxyethyl)-1H-indol-2-yl]ethoxy]-3-propylphenoxy]phenol
SMILESCCCc1cc(Oc2ccc(O)cc2)ccc1OCCc1cc2cc(CCOOC)ccc2[nH]1
InChIInChI=1S/C28H31NO5/c1-3-4-21-19-26(34-25-8-6-24(30)7-9-25)10-12-28(21)32-15-14-23-18-22-17-20(13-16-33-31-2)5-11-27(22)29-23/h5-12,17-19,29-30H,3-4,13-16H2,1-2H3
InChIKeyWKNOHZCNELAULJ-UHFFFAOYSA-N
XLogP6.36
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[4-(4-phenylmethoxyphenoxy)-2-propylphenoxy]ethyl]-1H-indol-5-yl]ethane-1,1-diol
CID 54369711
2-[2-[2-[4-(4-phenylmethoxyphenoxy)-2-propylphenoxy]ethyl]-1H-indol-5-yl]acetic acid
CID 15485750
2-[2-[2-(4-phenoxy-3-propylphenoxy)ethyl]-1H-indol-5-yl]acetic acid
CID 18672485
2-ethyl-5-propyl-1H-indole
CID 86257176
2-[2-[2-[4-[1-(4-hydroxyphenoxy)propan-2-yl]phenoxy]ethyl]-1H-indol-5-yl]acetic acid
CID 54018110
5-[3-[5-[4-(4-methoxyphenoxy)-2-propylphenoxy]pentyl]phenyl]-1,3-thiazolidine-2,4-dione
CID 22458901
5-[4-[4-[4-(4-methoxyphenoxy)-2-propylphenoxy]butoxy]phenyl]-1,3-thiazolidine-2,4-dione
CID 22458986
4-[4-[4-[4-(4-methoxyphenoxy)-2-propylphenoxy]butyl]phenyl]-1,3-thiazole
CID 141010243
methyl 2-[3-[4-[4-(4-methoxyphenoxy)-2-propylphenoxy]butoxy]phenyl]acetate
CID 22458910
4-[(5-methyl-1H-indol-2-yl)methoxy]phenol
CID 117185406
methyl 2-[3-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate
CID 22459062
2-[[4-[2-(4-phenoxy-2-propylphenoxy)ethyl]phenyl]sulfonylamino]benzoic acid
CID 59263291

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[5-(2-methylperoxyethyl)-1H-indol-2-yl]ethoxy]-3-propylphenoxy]phenol?
The IUPAC name of 4-[4-[2-[5-(2-methylperoxyethyl)-1H-indol-2-yl]ethoxy]-3-propylphenoxy]phenol (CID 54435635) is 4-[4-[2-[5-(2-methylperoxyethyl)-1H-indol-2-yl]ethoxy]-3-propylphenoxy]phenol.
What is the SMILES notation for 4-[4-[2-[5-(2-methylperoxyethyl)-1H-indol-2-yl]ethoxy]-3-propylphenoxy]phenol?
The canonical SMILES for 4-[4-[2-[5-(2-methylperoxyethyl)-1H-indol-2-yl]ethoxy]-3-propylphenoxy]phenol is CCCc1cc(Oc2ccc(O)cc2)ccc1OCCc1cc2cc(CCOOC)ccc2[nH]1.
What is the InChIKey of 4-[4-[2-[5-(2-methylperoxyethyl)-1H-indol-2-yl]ethoxy]-3-propylphenoxy]phenol?
The InChIKey is WKNOHZCNELAULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO5/c1-3-4-21-19-26(34-25-8-6-24(30)7-9-25)10-12-28(21)32-15-14-23-18-22-17-20(13-16-33-31-2)5-11-27(22)29-23/h5-12,17-19,29-30H,3-4,13-16H2,1-2H3.
What are the key properties of 4-[4-[2-[5-(2-methylperoxyethyl)-1H-indol-2-yl]ethoxy]-3-propylphenoxy]phenol?
4-[4-[2-[5-(2-methylperoxyethyl)-1H-indol-2-yl]ethoxy]-3-propylphenoxy]phenol has a molecular weight of 461.56 g/mol, XLogP of 6.36, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[5-(2-methylperoxyethyl)-1H-indol-2-yl]ethoxy]-3-propylphenoxy]phenol is sourced from PubChem (CID 54435635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).