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

C35H34N2O4 — CID 127051418

IUPAC1-[5-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]pentyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol
SMILESCc1c(-c2ccc(O)cc2)n(CCCCCn2c(-c3ccc(O)cc3)c(C)c3cc(O)ccc32)c2ccc(O)cc12
InChIInChI=1S/C35H34N2O4/c1-22-30-20-28(40)14-16-32(30)36(34(22)24-6-10-26(38)11-7-24)18-4-3-5-19-37-33-17-15-29(41)21-31(33)23(2)35(37)25-8-12-27(39)13-9-25/h6-17,20-21,38-41H,3-5,18-19H2,1-2H3
InChIKeyNFDKARGYEGZIFC-UHFFFAOYSA-N
MW546.67 g/mol
LogP8.24
Rot. Bonds8

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

1-[5-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]pentyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol (PubChem CID 127051418) has the molecular formula C35H34N2O4 and a molecular weight of 546.67 g/mol. Its IUPAC name is 1-[5-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]pentyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol.

Molecular Properties

Compound Name1-[5-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]pentyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol
PubChem CID127051418
Molecular FormulaC35H34N2O4
Molecular Weight546.67 g/mol
Exact Mass546.25
IUPAC Name1-[5-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]pentyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol
SMILESCc1c(-c2ccc(O)cc2)n(CCCCCn2c(-c3ccc(O)cc3)c(C)c3cc(O)ccc32)c2ccc(O)cc12
InChIInChI=1S/C35H34N2O4/c1-22-30-20-28(40)14-16-32(30)36(34(22)24-6-10-26(38)11-7-24)18-4-3-5-19-37-33-17-15-29(41)21-31(33)23(2)35(37)25-8-12-27(39)13-9-25/h6-17,20-21,38-41H,3-5,18-19H2,1-2H3
InChIKeyNFDKARGYEGZIFC-UHFFFAOYSA-N
XLogP8.24
TPSA90.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.67
LogP ≤ 58.24
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-[5-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]pentyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol?
The IUPAC name of 1-[5-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]pentyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol (CID 127051418) is 1-[5-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]pentyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol.
What is the SMILES notation for 1-[5-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]pentyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol?
The canonical SMILES for 1-[5-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]pentyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol is Cc1c(-c2ccc(O)cc2)n(CCCCCn2c(-c3ccc(O)cc3)c(C)c3cc(O)ccc32)c2ccc(O)cc12.
What is the InChIKey of 1-[5-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]pentyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol?
The InChIKey is NFDKARGYEGZIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N2O4/c1-22-30-20-28(40)14-16-32(30)36(34(22)24-6-10-26(38)11-7-24)18-4-3-5-19-37-33-17-15-29(41)21-31(33)23(2)35(37)25-8-12-27(39)13-9-25/h6-17,20-21,38-41H,3-5,18-19H2,1-2H3.
What are the key properties of 1-[5-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]pentyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol?
1-[5-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]pentyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol has a molecular weight of 546.67 g/mol, XLogP of 8.24, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]pentyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol is sourced from PubChem (CID 127051418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).