2-(4-hydroxyphenyl)-3-methyl-1-[[4-(4-pentylsulfonylbutoxy)phenyl]methyl]indol-5-ol

C31H37NO5S — CID 10098655

IUPAC2-(4-hydroxyphenyl)-3-methyl-1-[[4-(4-pentylsulfonylbutoxy)phenyl]methyl]indol-5-ol
SMILESCCCCCS(=O)(=O)CCCCOc1ccc(Cn2c(-c3ccc(O)cc3)c(C)c3cc(O)ccc32)cc1
InChIInChI=1S/C31H37NO5S/c1-3-4-6-19-38(35,36)20-7-5-18-37-28-15-8-24(9-16-28)22-32-30-17-14-27(34)21-29(30)23(2)31(32)25-10-12-26(33)13-11-25/h8-17,21,33-34H,3-7,18-20,22H2,1-2H3
InChIKeyLBBVOHBZZWIHBS-UHFFFAOYSA-N
MW535.71 g/mol
LogP6.84
Rot. Bonds13

About 2-(4-hydroxyphenyl)-3-methyl-1-[[4-(4-pentylsulfonylbutoxy)phenyl]methyl]indol-5-ol

2-(4-hydroxyphenyl)-3-methyl-1-[[4-(4-pentylsulfonylbutoxy)phenyl]methyl]indol-5-ol (PubChem CID 10098655) has the molecular formula C31H37NO5S and a molecular weight of 535.71 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)-3-methyl-1-[[4-(4-pentylsulfonylbutoxy)phenyl]methyl]indol-5-ol.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)-3-methyl-1-[[4-(4-pentylsulfonylbutoxy)phenyl]methyl]indol-5-ol
PubChem CID10098655
Molecular FormulaC31H37NO5S
Molecular Weight535.71 g/mol
Exact Mass535.24
IUPAC Name2-(4-hydroxyphenyl)-3-methyl-1-[[4-(4-pentylsulfonylbutoxy)phenyl]methyl]indol-5-ol
SMILESCCCCCS(=O)(=O)CCCCOc1ccc(Cn2c(-c3ccc(O)cc3)c(C)c3cc(O)ccc32)cc1
InChIInChI=1S/C31H37NO5S/c1-3-4-6-19-38(35,36)20-7-5-18-37-28-15-8-24(9-16-28)22-32-30-17-14-27(34)21-29(30)23(2)31(32)25-10-12-26(33)13-11-25/h8-17,21,33-34H,3-7,18-20,22H2,1-2H3
InChIKeyLBBVOHBZZWIHBS-UHFFFAOYSA-N
XLogP6.84
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.71
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-hydroxyphenyl)-3-methyl-1-[[4-[2-(pentylamino)ethoxy]phenyl]methyl]indol-5-ol
CID 70202702
[4-[[5-hydroxy-2-(4-hydroxyphenyl)-3-methylindol-1-yl]methyl]phenyl] hypoiodite
CID 166660979
4-[5-hydroxy-3-methyl-1-[(4-propoxyphenyl)methyl]indol-2-yl]benzene-1,3-diol
CID 20747243
1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol;propanedioic acid
CID 25207257
1-[[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3-methylindol-5-ol
CID 121415579
3-methyl-2-(4-phenylmethoxyphenyl)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]indol-5-ol
CID 20747240
2-(4-hydroxyphenyl)-1-[[4-[2-(3-methoxypiperidin-1-yl)ethoxy]phenyl]methyl]-3-methylindol-5-ol
CID 10299856
2-(4-hydroxyphenyl)-3-methyl-1-[[4-[2-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]ethoxy]phenyl]methyl]indol-5-ol
CID 10233049
ethyl 2-[4-[[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]acetate
CID 54419601
4-[4-[3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenyl]phenol
CID 174448613
5-chloro-3-nitroso-1-[(4-pentoxyphenyl)methyl]indol-2-ol
CID 135575223
2-(3-fluoro-4-hydroxyphenyl)-1-[[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]methyl]-3-methylindol-5-ol
CID 122622103

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)-3-methyl-1-[[4-(4-pentylsulfonylbutoxy)phenyl]methyl]indol-5-ol?
The IUPAC name of 2-(4-hydroxyphenyl)-3-methyl-1-[[4-(4-pentylsulfonylbutoxy)phenyl]methyl]indol-5-ol (CID 10098655) is 2-(4-hydroxyphenyl)-3-methyl-1-[[4-(4-pentylsulfonylbutoxy)phenyl]methyl]indol-5-ol.
What is the SMILES notation for 2-(4-hydroxyphenyl)-3-methyl-1-[[4-(4-pentylsulfonylbutoxy)phenyl]methyl]indol-5-ol?
The canonical SMILES for 2-(4-hydroxyphenyl)-3-methyl-1-[[4-(4-pentylsulfonylbutoxy)phenyl]methyl]indol-5-ol is CCCCCS(=O)(=O)CCCCOc1ccc(Cn2c(-c3ccc(O)cc3)c(C)c3cc(O)ccc32)cc1.
What is the InChIKey of 2-(4-hydroxyphenyl)-3-methyl-1-[[4-(4-pentylsulfonylbutoxy)phenyl]methyl]indol-5-ol?
The InChIKey is LBBVOHBZZWIHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO5S/c1-3-4-6-19-38(35,36)20-7-5-18-37-28-15-8-24(9-16-28)22-32-30-17-14-27(34)21-29(30)23(2)31(32)25-10-12-26(33)13-11-25/h8-17,21,33-34H,3-7,18-20,22H2,1-2H3.
What are the key properties of 2-(4-hydroxyphenyl)-3-methyl-1-[[4-(4-pentylsulfonylbutoxy)phenyl]methyl]indol-5-ol?
2-(4-hydroxyphenyl)-3-methyl-1-[[4-(4-pentylsulfonylbutoxy)phenyl]methyl]indol-5-ol has a molecular weight of 535.71 g/mol, XLogP of 6.84, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenyl)-3-methyl-1-[[4-(4-pentylsulfonylbutoxy)phenyl]methyl]indol-5-ol is sourced from PubChem (CID 10098655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).