1-[6-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]hexyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol

C36H36N2O4 — CID 127051419

IUPAC1-[6-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]hexyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol
SMILESCc1c(-c2ccc(O)cc2)n(CCCCCCn2c(-c3ccc(O)cc3)c(C)c3cc(O)ccc32)c2ccc(O)cc12
InChIInChI=1S/C36H36N2O4/c1-23-31-21-29(41)15-17-33(31)37(35(23)25-7-11-27(39)12-8-25)19-5-3-4-6-20-38-34-18-16-30(42)22-32(34)24(2)36(38)26-9-13-28(40)14-10-26/h7-18,21-22,39-42H,3-6,19-20H2,1-2H3
InChIKeyFAPZNVZDDPWHMN-UHFFFAOYSA-N
MW560.69 g/mol
LogP8.63
Rot. Bonds9

About 1-[6-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]hexyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol

1-[6-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]hexyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol (PubChem CID 127051419) has the molecular formula C36H36N2O4 and a molecular weight of 560.69 g/mol. Its IUPAC name is 1-[6-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]hexyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol.

Molecular Properties

Compound Name1-[6-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]hexyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol
PubChem CID127051419
Molecular FormulaC36H36N2O4
Molecular Weight560.69 g/mol
Exact Mass560.27
IUPAC Name1-[6-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]hexyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol
SMILESCc1c(-c2ccc(O)cc2)n(CCCCCCn2c(-c3ccc(O)cc3)c(C)c3cc(O)ccc32)c2ccc(O)cc12
InChIInChI=1S/C36H36N2O4/c1-23-31-21-29(41)15-17-33(31)37(35(23)25-7-11-27(39)12-8-25)19-5-3-4-6-20-38-34-18-16-30(42)22-32(34)24(2)36(38)26-9-13-28(40)14-10-26/h7-18,21-22,39-42H,3-6,19-20H2,1-2H3
InChIKeyFAPZNVZDDPWHMN-UHFFFAOYSA-N
XLogP8.63
TPSA90.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.69
LogP ≤ 58.63
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-[6-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]hexyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol?
The IUPAC name of 1-[6-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]hexyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol (CID 127051419) is 1-[6-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]hexyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol.
What is the SMILES notation for 1-[6-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]hexyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol?
The canonical SMILES for 1-[6-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]hexyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol is Cc1c(-c2ccc(O)cc2)n(CCCCCCn2c(-c3ccc(O)cc3)c(C)c3cc(O)ccc32)c2ccc(O)cc12.
What is the InChIKey of 1-[6-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]hexyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol?
The InChIKey is FAPZNVZDDPWHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N2O4/c1-23-31-21-29(41)15-17-33(31)37(35(23)25-7-11-27(39)12-8-25)19-5-3-4-6-20-38-34-18-16-30(42)22-32(34)24(2)36(38)26-9-13-28(40)14-10-26/h7-18,21-22,39-42H,3-6,19-20H2,1-2H3.
What are the key properties of 1-[6-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]hexyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol?
1-[6-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]hexyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol has a molecular weight of 560.69 g/mol, XLogP of 8.63, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]hexyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol is sourced from PubChem (CID 127051419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).