1-[8-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]octyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol

C38H40N2O4 — CID 127048958

IUPAC1-[8-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]octyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol
SMILESCc1c(-c2ccc(O)cc2)n(CCCCCCCCn2c(-c3ccc(O)cc3)c(C)c3cc(O)ccc32)c2ccc(O)cc12
InChIInChI=1S/C38H40N2O4/c1-25-33-23-31(43)17-19-35(33)39(37(25)27-9-13-29(41)14-10-27)21-7-5-3-4-6-8-22-40-36-20-18-32(44)24-34(36)26(2)38(40)28-11-15-30(42)16-12-28/h9-20,23-24,41-44H,3-8,21-22H2,1-2H3
InChIKeyWNMDFAAXOHDAPQ-UHFFFAOYSA-N
MW588.75 g/mol
LogP9.41
Rot. Bonds11

About 1-[8-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]octyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol

1-[8-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]octyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol (PubChem CID 127048958) has the molecular formula C38H40N2O4 and a molecular weight of 588.75 g/mol. Its IUPAC name is 1-[8-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]octyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol.

Molecular Properties

Compound Name1-[8-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]octyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol
PubChem CID127048958
Molecular FormulaC38H40N2O4
Molecular Weight588.75 g/mol
Exact Mass588.30
IUPAC Name1-[8-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]octyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol
SMILESCc1c(-c2ccc(O)cc2)n(CCCCCCCCn2c(-c3ccc(O)cc3)c(C)c3cc(O)ccc32)c2ccc(O)cc12
InChIInChI=1S/C38H40N2O4/c1-25-33-23-31(43)17-19-35(33)39(37(25)27-9-13-29(41)14-10-27)21-7-5-3-4-6-8-22-40-36-20-18-32(44)24-34(36)26(2)38(40)28-11-15-30(42)16-12-28/h9-20,23-24,41-44H,3-8,21-22H2,1-2H3
InChIKeyWNMDFAAXOHDAPQ-UHFFFAOYSA-N
XLogP9.41
TPSA90.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.75
LogP ≤ 59.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[8-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]octyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol?
The IUPAC name of 1-[8-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]octyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol (CID 127048958) is 1-[8-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]octyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol.
What is the SMILES notation for 1-[8-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]octyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol?
The canonical SMILES for 1-[8-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]octyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol is Cc1c(-c2ccc(O)cc2)n(CCCCCCCCn2c(-c3ccc(O)cc3)c(C)c3cc(O)ccc32)c2ccc(O)cc12.
What is the InChIKey of 1-[8-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]octyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol?
The InChIKey is WNMDFAAXOHDAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N2O4/c1-25-33-23-31(43)17-19-35(33)39(37(25)27-9-13-29(41)14-10-27)21-7-5-3-4-6-8-22-40-36-20-18-32(44)24-34(36)26(2)38(40)28-11-15-30(42)16-12-28/h9-20,23-24,41-44H,3-8,21-22H2,1-2H3.
What are the key properties of 1-[8-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]octyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol?
1-[8-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]octyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol has a molecular weight of 588.75 g/mol, XLogP of 9.41, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]octyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol is sourced from PubChem (CID 127048958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).