4-[5-hydroxy-3-methyl-1-[(4-propoxyphenyl)methyl]indol-2-yl]benzene-1,3-diol

C25H25NO4 — CID 20747243

IUPAC4-[5-hydroxy-3-methyl-1-[(4-propoxyphenyl)methyl]indol-2-yl]benzene-1,3-diol
SMILESCCCOc1ccc(Cn2c(-c3ccc(O)cc3O)c(C)c3cc(O)ccc32)cc1
InChIInChI=1S/C25H25NO4/c1-3-12-30-20-8-4-17(5-9-20)15-26-23-11-7-18(27)13-22(23)16(2)25(26)21-10-6-19(28)14-24(21)29/h4-11,13-14,27-29H,3,12,15H2,1-2H3
InChIKeyNLLWNSDNYYKWSF-UHFFFAOYSA-N
MW403.48 g/mol
LogP5.57
Rot. Bonds6

About 4-[5-hydroxy-3-methyl-1-[(4-propoxyphenyl)methyl]indol-2-yl]benzene-1,3-diol

4-[5-hydroxy-3-methyl-1-[(4-propoxyphenyl)methyl]indol-2-yl]benzene-1,3-diol (PubChem CID 20747243) has the molecular formula C25H25NO4 and a molecular weight of 403.48 g/mol. Its IUPAC name is 4-[5-hydroxy-3-methyl-1-[(4-propoxyphenyl)methyl]indol-2-yl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[5-hydroxy-3-methyl-1-[(4-propoxyphenyl)methyl]indol-2-yl]benzene-1,3-diol
PubChem CID20747243
Molecular FormulaC25H25NO4
Molecular Weight403.48 g/mol
Exact Mass403.18
IUPAC Name4-[5-hydroxy-3-methyl-1-[(4-propoxyphenyl)methyl]indol-2-yl]benzene-1,3-diol
SMILESCCCOc1ccc(Cn2c(-c3ccc(O)cc3O)c(C)c3cc(O)ccc32)cc1
InChIInChI=1S/C25H25NO4/c1-3-12-30-20-8-4-17(5-9-20)15-26-23-11-7-18(27)13-22(23)16(2)25(26)21-10-6-19(28)14-24(21)29/h4-11,13-14,27-29H,3,12,15H2,1-2H3
InChIKeyNLLWNSDNYYKWSF-UHFFFAOYSA-N
XLogP5.57
TPSA74.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.48
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-hydroxy-3-methyl-1-[(4-propoxyphenyl)methyl]indol-2-yl]benzene-1,3-diol?
The IUPAC name of 4-[5-hydroxy-3-methyl-1-[(4-propoxyphenyl)methyl]indol-2-yl]benzene-1,3-diol (CID 20747243) is 4-[5-hydroxy-3-methyl-1-[(4-propoxyphenyl)methyl]indol-2-yl]benzene-1,3-diol.
What is the SMILES notation for 4-[5-hydroxy-3-methyl-1-[(4-propoxyphenyl)methyl]indol-2-yl]benzene-1,3-diol?
The canonical SMILES for 4-[5-hydroxy-3-methyl-1-[(4-propoxyphenyl)methyl]indol-2-yl]benzene-1,3-diol is CCCOc1ccc(Cn2c(-c3ccc(O)cc3O)c(C)c3cc(O)ccc32)cc1.
What is the InChIKey of 4-[5-hydroxy-3-methyl-1-[(4-propoxyphenyl)methyl]indol-2-yl]benzene-1,3-diol?
The InChIKey is NLLWNSDNYYKWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO4/c1-3-12-30-20-8-4-17(5-9-20)15-26-23-11-7-18(27)13-22(23)16(2)25(26)21-10-6-19(28)14-24(21)29/h4-11,13-14,27-29H,3,12,15H2,1-2H3.
What are the key properties of 4-[5-hydroxy-3-methyl-1-[(4-propoxyphenyl)methyl]indol-2-yl]benzene-1,3-diol?
4-[5-hydroxy-3-methyl-1-[(4-propoxyphenyl)methyl]indol-2-yl]benzene-1,3-diol has a molecular weight of 403.48 g/mol, XLogP of 5.57, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-hydroxy-3-methyl-1-[(4-propoxyphenyl)methyl]indol-2-yl]benzene-1,3-diol is sourced from PubChem (CID 20747243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).