1-[4-hydroxy-3-[2-[4-hydroxy-2-(2H-indol-5-yl)phenyl]ethoxy]phenyl]-11-(methylamino)undec-4-en-3-one

C34H40N2O4 — CID 163126164

IUPAC1-[4-hydroxy-3-[2-[4-hydroxy-2-(2H-indol-5-yl)phenyl]ethoxy]phenyl]-11-(methylamino)undec-4-en-3-one
SMILESCNCCCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)cc2-c2ccc3c(c2)=CCN=3)c1
InChIInChI=1S/C34H40N2O4/c1-35-19-7-5-3-2-4-6-8-29(37)13-9-25-10-16-33(39)34(22-25)40-21-18-26-11-14-30(38)24-31(26)27-12-15-32-28(23-27)17-20-36-32/h6,8,10-12,14-17,22-24,35,38-39H,2-5,7,9,13,18-21H2,1H3
InChIKeyDJPGBGGECOHIED-UHFFFAOYSA-N
MW540.70 g/mol
LogP5.03
Rot. Bonds16

About 1-[4-hydroxy-3-[2-[4-hydroxy-2-(2H-indol-5-yl)phenyl]ethoxy]phenyl]-11-(methylamino)undec-4-en-3-one

1-[4-hydroxy-3-[2-[4-hydroxy-2-(2H-indol-5-yl)phenyl]ethoxy]phenyl]-11-(methylamino)undec-4-en-3-one (PubChem CID 163126164) has the molecular formula C34H40N2O4 and a molecular weight of 540.70 g/mol. Its IUPAC name is 1-[4-hydroxy-3-[2-[4-hydroxy-2-(2H-indol-5-yl)phenyl]ethoxy]phenyl]-11-(methylamino)undec-4-en-3-one.

Molecular Properties

Compound Name1-[4-hydroxy-3-[2-[4-hydroxy-2-(2H-indol-5-yl)phenyl]ethoxy]phenyl]-11-(methylamino)undec-4-en-3-one
PubChem CID163126164
Molecular FormulaC34H40N2O4
Molecular Weight540.70 g/mol
Exact Mass540.30
IUPAC Name1-[4-hydroxy-3-[2-[4-hydroxy-2-(2H-indol-5-yl)phenyl]ethoxy]phenyl]-11-(methylamino)undec-4-en-3-one
SMILESCNCCCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)cc2-c2ccc3c(c2)=CCN=3)c1
InChIInChI=1S/C34H40N2O4/c1-35-19-7-5-3-2-4-6-8-29(37)13-9-25-10-16-33(39)34(22-25)40-21-18-26-11-14-30(38)24-31(26)27-12-15-32-28(23-27)17-20-36-32/h6,8,10-12,14-17,22-24,35,38-39H,2-5,7,9,13,18-21H2,1H3
InChIKeyDJPGBGGECOHIED-UHFFFAOYSA-N
XLogP5.03
TPSA91.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.70
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-hydroxy-3-[2-[4-hydroxy-2-[7-(hydroxymethyl)-1H-indol-5-yl]phenyl]ethoxy]phenyl]-11-(methylamino)undec-4-en-3-one
CID 162919725
11-hydroxy-1-[4-hydroxy-3-[2-[4-hydroxy-2-(1H-indol-5-yl)phenyl]ethoxy]phenyl]dodec-4-en-3-one
CID 162868824
11-hydroxy-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]dodec-4-en-3-one
CID 163096912
(E,9S)-1-[4-hydroxy-3-[2-[4-hydroxy-2-[7-(hydroxymethyl)-1H-indol-5-yl]phenyl]ethoxy]phenyl]-9-methyltetradec-4-en-3-one
CID 162831207
1-[3-[2-[3-[(4-aminophenyl)methyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]dec-4-en-3-one
CID 163096000
(9R)-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]-9-methyl-11-phenylundec-4-en-3-one
CID 162839419
1-[3-[2-[3-[[4-(diaminomethyl)phenyl]methyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]dec-4-en-3-one
CID 162823784
12-(4-hydroxy-3-methoxyphenyl)-10-oxododec-8-enoic acid
CID 85050083
(9R)-1-[3-[2-[3-[[4-(diaminomethyl)phenyl]methyl]-4-hydroxy-2-(4-hydroxyphenyl)phenyl]ethoxy]-4-hydroxyphenyl]-9-methyl-11-phenylundec-4-en-3-one
CID 163006350
(Z)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
CID 91715816
1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-3-[1-(methylaminomethyl)cyclopentyl]oxyphenyl]hept-4-en-3-one
CID 162839670
(E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
CID 5318568

Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-3-[2-[4-hydroxy-2-(2H-indol-5-yl)phenyl]ethoxy]phenyl]-11-(methylamino)undec-4-en-3-one?
The IUPAC name of 1-[4-hydroxy-3-[2-[4-hydroxy-2-(2H-indol-5-yl)phenyl]ethoxy]phenyl]-11-(methylamino)undec-4-en-3-one (CID 163126164) is 1-[4-hydroxy-3-[2-[4-hydroxy-2-(2H-indol-5-yl)phenyl]ethoxy]phenyl]-11-(methylamino)undec-4-en-3-one.
What is the SMILES notation for 1-[4-hydroxy-3-[2-[4-hydroxy-2-(2H-indol-5-yl)phenyl]ethoxy]phenyl]-11-(methylamino)undec-4-en-3-one?
The canonical SMILES for 1-[4-hydroxy-3-[2-[4-hydroxy-2-(2H-indol-5-yl)phenyl]ethoxy]phenyl]-11-(methylamino)undec-4-en-3-one is CNCCCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)cc2-c2ccc3c(c2)=CCN=3)c1.
What is the InChIKey of 1-[4-hydroxy-3-[2-[4-hydroxy-2-(2H-indol-5-yl)phenyl]ethoxy]phenyl]-11-(methylamino)undec-4-en-3-one?
The InChIKey is DJPGBGGECOHIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2O4/c1-35-19-7-5-3-2-4-6-8-29(37)13-9-25-10-16-33(39)34(22-25)40-21-18-26-11-14-30(38)24-31(26)27-12-15-32-28(23-27)17-20-36-32/h6,8,10-12,14-17,22-24,35,38-39H,2-5,7,9,13,18-21H2,1H3.
What are the key properties of 1-[4-hydroxy-3-[2-[4-hydroxy-2-(2H-indol-5-yl)phenyl]ethoxy]phenyl]-11-(methylamino)undec-4-en-3-one?
1-[4-hydroxy-3-[2-[4-hydroxy-2-(2H-indol-5-yl)phenyl]ethoxy]phenyl]-11-(methylamino)undec-4-en-3-one has a molecular weight of 540.70 g/mol, XLogP of 5.03, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-3-[2-[4-hydroxy-2-(2H-indol-5-yl)phenyl]ethoxy]phenyl]-11-(methylamino)undec-4-en-3-one is sourced from PubChem (CID 163126164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).