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

C32H38N2O5 — CID 162794820

IUPAC5-[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
SMILESCNCc1cc(CCC(=O)CC(=O)[C@@H]2C=Cc3[nH]ccc3[C@H]2CCCCc2cccc(O)c2)cc(OC)c1O
InChIInChI=1S/C32H38N2O5/c1-33-20-23-16-22(18-31(39-2)32(23)38)10-11-25(36)19-30(37)28-12-13-29-27(14-15-34-29)26(28)9-4-3-6-21-7-5-8-24(35)17-21/h5,7-8,12-18,26,28,33-35,38H,3-4,6,9-11,19-20H2,1-2H3/t26-,28-/m1/s1
InChIKeyOCSVQWWJKAVBBC-IXCJQBJRSA-N
MW530.67 g/mol
LogP5.45
Rot. Bonds14

About 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

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 (PubChem CID 162794820) has the molecular formula C32H38N2O5 and a molecular weight of 530.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID162794820
Molecular FormulaC32H38N2O5
Molecular Weight530.67 g/mol
Exact Mass530.28
IUPAC Name5-[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
SMILESCNCc1cc(CCC(=O)CC(=O)[C@@H]2C=Cc3[nH]ccc3[C@H]2CCCCc2cccc(O)c2)cc(OC)c1O
InChIInChI=1S/C32H38N2O5/c1-33-20-23-16-22(18-31(39-2)32(23)38)10-11-25(36)19-30(37)28-12-13-29-27(14-15-34-29)26(28)9-4-3-6-21-7-5-8-24(35)17-21/h5,7-8,12-18,26,28,33-35,38H,3-4,6,9-11,19-20H2,1-2H3/t26-,28-/m1/s1
InChIKeyOCSVQWWJKAVBBC-IXCJQBJRSA-N
XLogP5.45
TPSA111.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 55.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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
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
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
[5-[5-[3-cyclopentyloxy-4-hydroxy-5-(methylaminomethyl)phenyl]-3-oxopentanoyl]-4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-6-yl]methyl-(1H-pyrrol-2-yl)azanide
CID 162793618
5-(3-cyclopentyloxy-4-hydroxyphenyl)-1-[4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-5-yl]pentane-1,3-dione
CID 162801910
1-[4-hydroxy-3-methoxy-5-(methylaminomethyl)phenyl]decane-3,5-dione
CID 163077627
(23R,24S)-33-hydroxy-23-[4-(3-hydroxyphenyl)butyl]-32-methoxy-12,14,19-triazahexacyclo[28.3.1.13,7.09,13.016,24.018,22]pentatriaconta-1(33),3,5,7(35),9(13),10,16,18(22),20,30(34),31-undecaene-25,27-dione
CID 162820263
7-(2,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)heptan-3-one
CID 150776440
(9R)-1-(4-hydroxy-3-methoxyphenyl)-11-(3-hydroxyphenyl)-9-[(3-hydroxyphenyl)methyl]undecane-3,5-dione
CID 163099034
methyl 4-(3-hydroxyphenyl)butanoate
CID 54142007
7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)heptan-3-one
CID 45276919
methyl N-[3-(3-hydroxyphenyl)propyl]carbamate
CID 110667269

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNCc1cc(CCC(=O)CC(=O)[C@@H]2C=Cc3[nH]ccc3[C@H]2CCCCc2cccc(O)c2)cc(OC)c1O.
What is the InChIKey of 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?
The InChIKey is OCSVQWWJKAVBBC-IXCJQBJRSA-N. The full InChI is InChI=1S/C32H38N2O5/c1-33-20-23-16-22(18-31(39-2)32(23)38)10-11-25(36)19-30(37)28-12-13-29-27(14-15-34-29)26(28)9-4-3-6-21-7-5-8-24(35)17-21/h5,7-8,12-18,26,28,33-35,38H,3-4,6,9-11,19-20H2,1-2H3/t26-,28-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 530.67 g/mol, XLogP of 5.45, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162794820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).