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

C34H32N2O4 — CID 127051417

IUPAC1-[4-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]butyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol
SMILESCc1c(-c2ccc(O)cc2)n(CCCCn2c(-c3ccc(O)cc3)c(C)c3cc(O)ccc32)c2ccc(O)cc12
InChIInChI=1S/C34H32N2O4/c1-21-29-19-27(39)13-15-31(29)35(33(21)23-5-9-25(37)10-6-23)17-3-4-18-36-32-16-14-28(40)20-30(32)22(2)34(36)24-7-11-26(38)12-8-24/h5-16,19-20,37-40H,3-4,17-18H2,1-2H3
InChIKeyJHABLDGSUDJNGT-UHFFFAOYSA-N
MW532.64 g/mol
LogP7.85
Rot. Bonds7

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

1-[4-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]butyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol (PubChem CID 127051417) has the molecular formula C34H32N2O4 and a molecular weight of 532.64 g/mol. Its IUPAC name is 1-[4-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]butyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol.

Molecular Properties

Compound Name1-[4-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]butyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol
PubChem CID127051417
Molecular FormulaC34H32N2O4
Molecular Weight532.64 g/mol
Exact Mass532.24
IUPAC Name1-[4-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]butyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol
SMILESCc1c(-c2ccc(O)cc2)n(CCCCn2c(-c3ccc(O)cc3)c(C)c3cc(O)ccc32)c2ccc(O)cc12
InChIInChI=1S/C34H32N2O4/c1-21-29-19-27(39)13-15-31(29)35(33(21)23-5-9-25(37)10-6-23)17-3-4-18-36-32-16-14-28(40)20-30(32)22(2)34(36)24-7-11-26(38)12-8-24/h5-16,19-20,37-40H,3-4,17-18H2,1-2H3
InChIKeyJHABLDGSUDJNGT-UHFFFAOYSA-N
XLogP7.85
TPSA90.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.64
LogP ≤ 57.85
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-[4-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]butyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol?
The IUPAC name of 1-[4-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]butyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol (CID 127051417) is 1-[4-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]butyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol.
What is the SMILES notation for 1-[4-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]butyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol?
The canonical SMILES for 1-[4-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]butyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol is Cc1c(-c2ccc(O)cc2)n(CCCCn2c(-c3ccc(O)cc3)c(C)c3cc(O)ccc32)c2ccc(O)cc12.
What is the InChIKey of 1-[4-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]butyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol?
The InChIKey is JHABLDGSUDJNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N2O4/c1-21-29-19-27(39)13-15-31(29)35(33(21)23-5-9-25(37)10-6-23)17-3-4-18-36-32-16-14-28(40)20-30(32)22(2)34(36)24-7-11-26(38)12-8-24/h5-16,19-20,37-40H,3-4,17-18H2,1-2H3.
What are the key properties of 1-[4-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]butyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol?
1-[4-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]butyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol has a molecular weight of 532.64 g/mol, XLogP of 7.85, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]butyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol is sourced from PubChem (CID 127051417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).