4-[2-[3-methoxy-4-[(1E,6E)-7-(1-methylindol-6-yl)hepta-1,6-dienyl]phenoxy]ethyl]morpholine

C29H36N2O3 — CID 150853894

IUPAC4-[2-[3-methoxy-4-[(1E,6E)-7-(1-methylindol-6-yl)hepta-1,6-dienyl]phenoxy]ethyl]morpholine
SMILESCOc1cc(OCCN2CCOCC2)ccc1/C=C/CCC/C=C/c1ccc2ccn(C)c2c1
InChIInChI=1S/C29H36N2O3/c1-30-15-14-25-11-10-24(22-28(25)30)8-6-4-3-5-7-9-26-12-13-27(23-29(26)32-2)34-21-18-31-16-19-33-20-17-31/h6-15,22-23H,3-5,16-21H2,1-2H3/b8-6+,9-7+
InChIKeyKQPDFTIKVGJZOI-CDJQDVQCSA-N
MW460.62 g/mol
LogP5.79
Rot. Bonds11

About 4-[2-[3-methoxy-4-[(1E,6E)-7-(1-methylindol-6-yl)hepta-1,6-dienyl]phenoxy]ethyl]morpholine

4-[2-[3-methoxy-4-[(1E,6E)-7-(1-methylindol-6-yl)hepta-1,6-dienyl]phenoxy]ethyl]morpholine (PubChem CID 150853894) has the molecular formula C29H36N2O3 and a molecular weight of 460.62 g/mol. Its IUPAC name is 4-[2-[3-methoxy-4-[(1E,6E)-7-(1-methylindol-6-yl)hepta-1,6-dienyl]phenoxy]ethyl]morpholine.

Molecular Properties

Compound Name4-[2-[3-methoxy-4-[(1E,6E)-7-(1-methylindol-6-yl)hepta-1,6-dienyl]phenoxy]ethyl]morpholine
PubChem CID150853894
Molecular FormulaC29H36N2O3
Molecular Weight460.62 g/mol
Exact Mass460.27
IUPAC Name4-[2-[3-methoxy-4-[(1E,6E)-7-(1-methylindol-6-yl)hepta-1,6-dienyl]phenoxy]ethyl]morpholine
SMILESCOc1cc(OCCN2CCOCC2)ccc1/C=C/CCC/C=C/c1ccc2ccn(C)c2c1
InChIInChI=1S/C29H36N2O3/c1-30-15-14-25-11-10-24(22-28(25)30)8-6-4-3-5-7-9-26-12-13-27(23-29(26)32-2)34-21-18-31-16-19-33-20-17-31/h6-15,22-23H,3-5,16-21H2,1-2H3/b8-6+,9-7+
InChIKeyKQPDFTIKVGJZOI-CDJQDVQCSA-N
XLogP5.79
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(1E,6E)-7-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-dienyl]-1-methylindole
CID 151886064
1-(1H-indol-6-yl)-7-[2-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 142718885
(1E,6E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[2-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 118305337
1-methyl-6-(2-piperazin-1-ylethoxy)indole
CID 155176364
4-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethyl]morpholine
CID 58923296
CID 161043845
CID 161043845
(E)-1-(4-hydroxy-3-methoxyphenyl)-3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-2-en-1-one
CID 19566862
4-[3-(4-methoxyphenoxy)propyl]morpholine
CID 2053845
aniline;2-methoxy-4-(2-morpholin-4-ylethoxy)aniline
CID 68685508
4-methoxy-3-(2-morpholin-4-ylethoxy)benzaldehyde
CID 3251033
4-[2-(3-butoxyphenoxy)ethyl]morpholine
CID 2993436
4-[2-[(2-methyl-1-benzofuran-6-yl)oxy]ethyl]morpholine
CID 143026753

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-methoxy-4-[(1E,6E)-7-(1-methylindol-6-yl)hepta-1,6-dienyl]phenoxy]ethyl]morpholine?
The IUPAC name of 4-[2-[3-methoxy-4-[(1E,6E)-7-(1-methylindol-6-yl)hepta-1,6-dienyl]phenoxy]ethyl]morpholine (CID 150853894) is 4-[2-[3-methoxy-4-[(1E,6E)-7-(1-methylindol-6-yl)hepta-1,6-dienyl]phenoxy]ethyl]morpholine.
What is the SMILES notation for 4-[2-[3-methoxy-4-[(1E,6E)-7-(1-methylindol-6-yl)hepta-1,6-dienyl]phenoxy]ethyl]morpholine?
The canonical SMILES for 4-[2-[3-methoxy-4-[(1E,6E)-7-(1-methylindol-6-yl)hepta-1,6-dienyl]phenoxy]ethyl]morpholine is COc1cc(OCCN2CCOCC2)ccc1/C=C/CCC/C=C/c1ccc2ccn(C)c2c1.
What is the InChIKey of 4-[2-[3-methoxy-4-[(1E,6E)-7-(1-methylindol-6-yl)hepta-1,6-dienyl]phenoxy]ethyl]morpholine?
The InChIKey is KQPDFTIKVGJZOI-CDJQDVQCSA-N. The full InChI is InChI=1S/C29H36N2O3/c1-30-15-14-25-11-10-24(22-28(25)30)8-6-4-3-5-7-9-26-12-13-27(23-29(26)32-2)34-21-18-31-16-19-33-20-17-31/h6-15,22-23H,3-5,16-21H2,1-2H3/b8-6+,9-7+.
What are the key properties of 4-[2-[3-methoxy-4-[(1E,6E)-7-(1-methylindol-6-yl)hepta-1,6-dienyl]phenoxy]ethyl]morpholine?
4-[2-[3-methoxy-4-[(1E,6E)-7-(1-methylindol-6-yl)hepta-1,6-dienyl]phenoxy]ethyl]morpholine has a molecular weight of 460.62 g/mol, XLogP of 5.79, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-methoxy-4-[(1E,6E)-7-(1-methylindol-6-yl)hepta-1,6-dienyl]phenoxy]ethyl]morpholine is sourced from PubChem (CID 150853894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).