2-(2-hydroxyethyl)-5-(4-hydroxy-3-methoxyphenyl)-1-[4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydro-1H-indol-5-yl]pentane-1,3-dione

C32H37NO6 — CID 162794850

IUPAC2-(2-hydroxyethyl)-5-(4-hydroxy-3-methoxyphenyl)-1-[4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydro-1H-indol-5-yl]pentane-1,3-dione
SMILESCOc1cc(CCC(=O)C(CCO)C(=O)C2C=Cc3[nH]ccc3C2CCCCc2cccc(O)c2)ccc1O
InChIInChI=1S/C32H37NO6/c1-39-31-20-22(10-14-30(31)37)9-13-29(36)27(16-18-34)32(38)26-11-12-28-25(15-17-33-28)24(26)8-3-2-5-21-6-4-7-23(35)19-21/h4,6-7,10-12,14-15,17,19-20,24,26-27,33-35,37H,2-3,5,8-9,13,16,18H2,1H3
InChIKeyNQNPZLGHASTHMR-UHFFFAOYSA-N
MW531.65 g/mol
LogP5.34
Rot. Bonds14

About 2-(2-hydroxyethyl)-5-(4-hydroxy-3-methoxyphenyl)-1-[4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydro-1H-indol-5-yl]pentane-1,3-dione

2-(2-hydroxyethyl)-5-(4-hydroxy-3-methoxyphenyl)-1-[4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydro-1H-indol-5-yl]pentane-1,3-dione (PubChem CID 162794850) has the molecular formula C32H37NO6 and a molecular weight of 531.65 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)-5-(4-hydroxy-3-methoxyphenyl)-1-[4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydro-1H-indol-5-yl]pentane-1,3-dione.

Molecular Properties

Compound Name2-(2-hydroxyethyl)-5-(4-hydroxy-3-methoxyphenyl)-1-[4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydro-1H-indol-5-yl]pentane-1,3-dione
PubChem CID162794850
Molecular FormulaC32H37NO6
Molecular Weight531.65 g/mol
Exact Mass531.26
IUPAC Name2-(2-hydroxyethyl)-5-(4-hydroxy-3-methoxyphenyl)-1-[4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydro-1H-indol-5-yl]pentane-1,3-dione
SMILESCOc1cc(CCC(=O)C(CCO)C(=O)C2C=Cc3[nH]ccc3C2CCCCc2cccc(O)c2)ccc1O
InChIInChI=1S/C32H37NO6/c1-39-31-20-22(10-14-30(31)37)9-13-29(36)27(16-18-34)32(38)26-11-12-28-25(15-17-33-28)24(26)8-3-2-5-21-6-4-7-23(35)19-21/h4,6-7,10-12,14-15,17,19-20,24,26-27,33-35,37H,2-3,5,8-9,13,16,18H2,1H3
InChIKeyNQNPZLGHASTHMR-UHFFFAOYSA-N
XLogP5.34
TPSA119.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.65
LogP ≤ 55.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-[4-hydroxy-3-methoxy-5-(methylaminomethyl)phenyl]-1-[(4S,5R)-4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydro-1H-indol-5-yl]pentane-1,3-dione
CID 162794820
5-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-1-[4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydro-1H-indol-5-yl]pentane-1,3-dione
CID 162821928
1-[(4S,5R)-4-[[(7R)-4-hydroxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]methyl]-4,5-dihydro-1H-indol-5-yl]-5-(4-hydroxy-3-methoxyphenyl)pentane-1,3-dione
CID 162793613
(9R)-1-(4-hydroxy-3-methoxyphenyl)-11-(3-hydroxyphenyl)-9-[(3-hydroxyphenyl)methyl]undecane-3,5-dione
CID 163099034
7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)heptan-3-one
CID 45276919
5-(3-cyclopentyloxy-4-hydroxyphenyl)-1-[4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-5-yl]pentane-1,3-dione
CID 162801910
5-(4-hydroxy-3-methoxyphenyl)pentanamide
CID 66838422
methyl 5-(4-hydroxy-3-methoxyphenyl)-2-[3-(4-hydroxy-3-methoxyphenyl)propanoyl]-3-oxopentanoate
CID 134337029
8-(4-hydroxy-3-methoxyphenyl)octanoic acid
CID 25005890
ethane;1-(4-hydroxy-3-methoxyphenyl)pentan-3-one
CID 154645810
2-[3-[3-(4-hydroxy-3-methoxyphenyl)propyl]phenoxy]acetic acid
CID 156719126
CID 175936648
CID 175936648

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyl)-5-(4-hydroxy-3-methoxyphenyl)-1-[4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydro-1H-indol-5-yl]pentane-1,3-dione?
The IUPAC name of 2-(2-hydroxyethyl)-5-(4-hydroxy-3-methoxyphenyl)-1-[4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydro-1H-indol-5-yl]pentane-1,3-dione (CID 162794850) is 2-(2-hydroxyethyl)-5-(4-hydroxy-3-methoxyphenyl)-1-[4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydro-1H-indol-5-yl]pentane-1,3-dione.
What is the SMILES notation for 2-(2-hydroxyethyl)-5-(4-hydroxy-3-methoxyphenyl)-1-[4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydro-1H-indol-5-yl]pentane-1,3-dione?
The canonical SMILES for 2-(2-hydroxyethyl)-5-(4-hydroxy-3-methoxyphenyl)-1-[4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydro-1H-indol-5-yl]pentane-1,3-dione is COc1cc(CCC(=O)C(CCO)C(=O)C2C=Cc3[nH]ccc3C2CCCCc2cccc(O)c2)ccc1O.
What is the InChIKey of 2-(2-hydroxyethyl)-5-(4-hydroxy-3-methoxyphenyl)-1-[4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydro-1H-indol-5-yl]pentane-1,3-dione?
The InChIKey is NQNPZLGHASTHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37NO6/c1-39-31-20-22(10-14-30(31)37)9-13-29(36)27(16-18-34)32(38)26-11-12-28-25(15-17-33-28)24(26)8-3-2-5-21-6-4-7-23(35)19-21/h4,6-7,10-12,14-15,17,19-20,24,26-27,33-35,37H,2-3,5,8-9,13,16,18H2,1H3.
What are the key properties of 2-(2-hydroxyethyl)-5-(4-hydroxy-3-methoxyphenyl)-1-[4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydro-1H-indol-5-yl]pentane-1,3-dione?
2-(2-hydroxyethyl)-5-(4-hydroxy-3-methoxyphenyl)-1-[4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydro-1H-indol-5-yl]pentane-1,3-dione has a molecular weight of 531.65 g/mol, XLogP of 5.34, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)-5-(4-hydroxy-3-methoxyphenyl)-1-[4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydro-1H-indol-5-yl]pentane-1,3-dione is sourced from PubChem (CID 162794850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).