1-[12-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]dodecyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol

C42H48N2O4 — CID 127050097

IUPAC1-[12-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]dodecyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol
SMILESCc1c(-c2ccc(O)cc2)n(CCCCCCCCCCCCn2c(-c3ccc(O)cc3)c(C)c3cc(O)ccc32)c2ccc(O)cc12
InChIInChI=1S/C42H48N2O4/c1-29-37-27-35(47)21-23-39(37)43(41(29)31-13-17-33(45)18-14-31)25-11-9-7-5-3-4-6-8-10-12-26-44-40-24-22-36(48)28-38(40)30(2)42(44)32-15-19-34(46)20-16-32/h13-24,27-28,45-48H,3-12,25-26H2,1-2H3
InChIKeyFYYKFXBRYVYTRP-UHFFFAOYSA-N
MW644.86 g/mol
LogP10.97
Rot. Bonds15

About 1-[12-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]dodecyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol

1-[12-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]dodecyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol (PubChem CID 127050097) has the molecular formula C42H48N2O4 and a molecular weight of 644.86 g/mol. Its IUPAC name is 1-[12-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]dodecyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol.

Molecular Properties

Compound Name1-[12-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]dodecyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol
PubChem CID127050097
Molecular FormulaC42H48N2O4
Molecular Weight644.86 g/mol
Exact Mass644.36
IUPAC Name1-[12-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]dodecyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol
SMILESCc1c(-c2ccc(O)cc2)n(CCCCCCCCCCCCn2c(-c3ccc(O)cc3)c(C)c3cc(O)ccc32)c2ccc(O)cc12
InChIInChI=1S/C42H48N2O4/c1-29-37-27-35(47)21-23-39(37)43(41(29)31-13-17-33(45)18-14-31)25-11-9-7-5-3-4-6-8-10-12-26-44-40-24-22-36(48)28-38(40)30(2)42(44)32-15-19-34(46)20-16-32/h13-24,27-28,45-48H,3-12,25-26H2,1-2H3
InChIKeyFYYKFXBRYVYTRP-UHFFFAOYSA-N
XLogP10.97
TPSA90.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.86
LogP ≤ 510.97
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-[12-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]dodecyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol?
The IUPAC name of 1-[12-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]dodecyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol (CID 127050097) is 1-[12-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]dodecyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol.
What is the SMILES notation for 1-[12-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]dodecyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol?
The canonical SMILES for 1-[12-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]dodecyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol is Cc1c(-c2ccc(O)cc2)n(CCCCCCCCCCCCn2c(-c3ccc(O)cc3)c(C)c3cc(O)ccc32)c2ccc(O)cc12.
What is the InChIKey of 1-[12-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]dodecyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol?
The InChIKey is FYYKFXBRYVYTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N2O4/c1-29-37-27-35(47)21-23-39(37)43(41(29)31-13-17-33(45)18-14-31)25-11-9-7-5-3-4-6-8-10-12-26-44-40-24-22-36(48)28-38(40)30(2)42(44)32-15-19-34(46)20-16-32/h13-24,27-28,45-48H,3-12,25-26H2,1-2H3.
What are the key properties of 1-[12-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]dodecyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol?
1-[12-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]dodecyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol has a molecular weight of 644.86 g/mol, XLogP of 10.97, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[12-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]dodecyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol is sourced from PubChem (CID 127050097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).