[(2S)-3-[1-[(4-butyl-2,6-dihydroxyphenyl)methyl]-5-hydroxyindol-3-yl]-2-hydroxypropyl] 4-methylbenzoate

C30H33NO6 — CID 71250167

IUPAC[(2S)-3-[1-[(4-butyl-2,6-dihydroxyphenyl)methyl]-5-hydroxyindol-3-yl]-2-hydroxypropyl] 4-methylbenzoate
SMILESCCCCc1cc(O)c(Cn2cc(C[C@H](O)COC(=O)c3ccc(C)cc3)c3cc(O)ccc32)c(O)c1
InChIInChI=1S/C30H33NO6/c1-3-4-5-20-12-28(34)26(29(35)13-20)17-31-16-22(25-15-23(32)10-11-27(25)31)14-24(33)18-37-30(36)21-8-6-19(2)7-9-21/h6-13,15-16,24,32-35H,3-5,14,17-18H2,1-2H3/t24-/m0/s1
InChIKeyWCTSSSACOCKACM-DEOSSOPVSA-N
MW503.60 g/mol
LogP5.22
Rot. Bonds10

About [(2S)-3-[1-[(4-butyl-2,6-dihydroxyphenyl)methyl]-5-hydroxyindol-3-yl]-2-hydroxypropyl] 4-methylbenzoate

[(2S)-3-[1-[(4-butyl-2,6-dihydroxyphenyl)methyl]-5-hydroxyindol-3-yl]-2-hydroxypropyl] 4-methylbenzoate (PubChem CID 71250167) has the molecular formula C30H33NO6 and a molecular weight of 503.60 g/mol. Its IUPAC name is [(2S)-3-[1-[(4-butyl-2,6-dihydroxyphenyl)methyl]-5-hydroxyindol-3-yl]-2-hydroxypropyl] 4-methylbenzoate.

Molecular Properties

Compound Name[(2S)-3-[1-[(4-butyl-2,6-dihydroxyphenyl)methyl]-5-hydroxyindol-3-yl]-2-hydroxypropyl] 4-methylbenzoate
PubChem CID71250167
Molecular FormulaC30H33NO6
Molecular Weight503.60 g/mol
Exact Mass503.23
IUPAC Name[(2S)-3-[1-[(4-butyl-2,6-dihydroxyphenyl)methyl]-5-hydroxyindol-3-yl]-2-hydroxypropyl] 4-methylbenzoate
SMILESCCCCc1cc(O)c(Cn2cc(C[C@H](O)COC(=O)c3ccc(C)cc3)c3cc(O)ccc32)c(O)c1
InChIInChI=1S/C30H33NO6/c1-3-4-5-20-12-28(34)26(29(35)13-20)17-31-16-22(25-15-23(32)10-11-27(25)31)14-24(33)18-37-30(36)21-8-6-19(2)7-9-21/h6-13,15-16,24,32-35H,3-5,14,17-18H2,1-2H3/t24-/m0/s1
InChIKeyWCTSSSACOCKACM-DEOSSOPVSA-N
XLogP5.22
TPSA112.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.60
LogP ≤ 55.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[1-[(4-butyl-2,6-dihydroxyphenyl)methyl]-5-hydroxyindol-3-yl]-2-hydroxypropyl] 4-methylbenzoate?
The IUPAC name of [(2S)-3-[1-[(4-butyl-2,6-dihydroxyphenyl)methyl]-5-hydroxyindol-3-yl]-2-hydroxypropyl] 4-methylbenzoate (CID 71250167) is [(2S)-3-[1-[(4-butyl-2,6-dihydroxyphenyl)methyl]-5-hydroxyindol-3-yl]-2-hydroxypropyl] 4-methylbenzoate.
What is the SMILES notation for [(2S)-3-[1-[(4-butyl-2,6-dihydroxyphenyl)methyl]-5-hydroxyindol-3-yl]-2-hydroxypropyl] 4-methylbenzoate?
The canonical SMILES for [(2S)-3-[1-[(4-butyl-2,6-dihydroxyphenyl)methyl]-5-hydroxyindol-3-yl]-2-hydroxypropyl] 4-methylbenzoate is CCCCc1cc(O)c(Cn2cc(C[C@H](O)COC(=O)c3ccc(C)cc3)c3cc(O)ccc32)c(O)c1.
What is the InChIKey of [(2S)-3-[1-[(4-butyl-2,6-dihydroxyphenyl)methyl]-5-hydroxyindol-3-yl]-2-hydroxypropyl] 4-methylbenzoate?
The InChIKey is WCTSSSACOCKACM-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H33NO6/c1-3-4-5-20-12-28(34)26(29(35)13-20)17-31-16-22(25-15-23(32)10-11-27(25)31)14-24(33)18-37-30(36)21-8-6-19(2)7-9-21/h6-13,15-16,24,32-35H,3-5,14,17-18H2,1-2H3/t24-/m0/s1.
What are the key properties of [(2S)-3-[1-[(4-butyl-2,6-dihydroxyphenyl)methyl]-5-hydroxyindol-3-yl]-2-hydroxypropyl] 4-methylbenzoate?
[(2S)-3-[1-[(4-butyl-2,6-dihydroxyphenyl)methyl]-5-hydroxyindol-3-yl]-2-hydroxypropyl] 4-methylbenzoate has a molecular weight of 503.60 g/mol, XLogP of 5.22, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[1-[(4-butyl-2,6-dihydroxyphenyl)methyl]-5-hydroxyindol-3-yl]-2-hydroxypropyl] 4-methylbenzoate is sourced from PubChem (CID 71250167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).