1-[(4-butoxyphenyl)methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol

C26H27NO3 — CID 44581564

IUPAC1-[(4-butoxyphenyl)methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol
SMILESCCCCOc1ccc(Cn2c(-c3ccc(O)cc3)c(C)c3cc(O)ccc32)cc1
InChIInChI=1S/C26H27NO3/c1-3-4-15-30-23-12-5-19(6-13-23)17-27-25-14-11-22(29)16-24(25)18(2)26(27)20-7-9-21(28)10-8-20/h5-14,16,28-29H,3-4,15,17H2,1-2H3
InChIKeyWZHHLZSPSPFUAW-UHFFFAOYSA-N
MW401.51 g/mol
LogP6.26
Rot. Bonds7

About 1-[(4-butoxyphenyl)methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol

1-[(4-butoxyphenyl)methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol (PubChem CID 44581564) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is 1-[(4-butoxyphenyl)methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol.

Molecular Properties

Compound Name1-[(4-butoxyphenyl)methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol
PubChem CID44581564
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Name1-[(4-butoxyphenyl)methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol
SMILESCCCCOc1ccc(Cn2c(-c3ccc(O)cc3)c(C)c3cc(O)ccc32)cc1
InChIInChI=1S/C26H27NO3/c1-3-4-15-30-23-12-5-19(6-13-23)17-27-25-14-11-22(29)16-24(25)18(2)26(27)20-7-9-21(28)10-8-20/h5-14,16,28-29H,3-4,15,17H2,1-2H3
InChIKeyWZHHLZSPSPFUAW-UHFFFAOYSA-N
XLogP6.26
TPSA54.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-butoxyphenyl)methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol?
The IUPAC name of 1-[(4-butoxyphenyl)methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol (CID 44581564) is 1-[(4-butoxyphenyl)methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol.
What is the SMILES notation for 1-[(4-butoxyphenyl)methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol?
The canonical SMILES for 1-[(4-butoxyphenyl)methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol is CCCCOc1ccc(Cn2c(-c3ccc(O)cc3)c(C)c3cc(O)ccc32)cc1.
What is the InChIKey of 1-[(4-butoxyphenyl)methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol?
The InChIKey is WZHHLZSPSPFUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO3/c1-3-4-15-30-23-12-5-19(6-13-23)17-27-25-14-11-22(29)16-24(25)18(2)26(27)20-7-9-21(28)10-8-20/h5-14,16,28-29H,3-4,15,17H2,1-2H3.
What are the key properties of 1-[(4-butoxyphenyl)methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol?
1-[(4-butoxyphenyl)methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol has a molecular weight of 401.51 g/mol, XLogP of 6.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-butoxyphenyl)methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol is sourced from PubChem (CID 44581564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).