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

C29H34N2O3 — CID 70202702

IUPAC2-(4-hydroxyphenyl)-3-methyl-1-[[4-[2-(pentylamino)ethoxy]phenyl]methyl]indol-5-ol
SMILESCCCCCNCCOc1ccc(Cn2c(-c3ccc(O)cc3)c(C)c3cc(O)ccc32)cc1
InChIInChI=1S/C29H34N2O3/c1-3-4-5-16-30-17-18-34-26-13-6-22(7-14-26)20-31-28-15-12-25(33)19-27(28)21(2)29(31)23-8-10-24(32)11-9-23/h6-15,19,30,32-33H,3-5,16-18,20H2,1-2H3
InChIKeyJJUDEZRPLHZFHD-UHFFFAOYSA-N
MW458.60 g/mol
LogP6.23
Rot. Bonds11

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

2-(4-hydroxyphenyl)-3-methyl-1-[[4-[2-(pentylamino)ethoxy]phenyl]methyl]indol-5-ol (PubChem CID 70202702) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)-3-methyl-1-[[4-[2-(pentylamino)ethoxy]phenyl]methyl]indol-5-ol.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)-3-methyl-1-[[4-[2-(pentylamino)ethoxy]phenyl]methyl]indol-5-ol
PubChem CID70202702
Molecular FormulaC29H34N2O3
Molecular Weight458.60 g/mol
Exact Mass458.26
IUPAC Name2-(4-hydroxyphenyl)-3-methyl-1-[[4-[2-(pentylamino)ethoxy]phenyl]methyl]indol-5-ol
SMILESCCCCCNCCOc1ccc(Cn2c(-c3ccc(O)cc3)c(C)c3cc(O)ccc32)cc1
InChIInChI=1S/C29H34N2O3/c1-3-4-5-16-30-17-18-34-26-13-6-22(7-14-26)20-31-28-15-12-25(33)19-27(28)21(2)29(31)23-8-10-24(32)11-9-23/h6-15,19,30,32-33H,3-5,16-18,20H2,1-2H3
InChIKeyJJUDEZRPLHZFHD-UHFFFAOYSA-N
XLogP6.23
TPSA66.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(4-pentylsulfonylbutoxy)phenyl]methyl]indol-5-ol
CID 10098655
[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
3-methyl-2-(4-phenylmethoxyphenyl)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]indol-5-ol
CID 20747240
1-[[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3-methylindol-5-ol
CID 121415579
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
4-[4-(butylamino)butoxy]phenol
CID 54220189
4-[4-[3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenyl]phenol
CID 174448613
N-[2-(4-propylphenoxy)ethyl]pentan-1-amine
CID 63515764
N-[2-(4-ethylphenoxy)ethyl]hexan-1-amine
CID 55195709

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)-3-methyl-1-[[4-[2-(pentylamino)ethoxy]phenyl]methyl]indol-5-ol?
The IUPAC name of 2-(4-hydroxyphenyl)-3-methyl-1-[[4-[2-(pentylamino)ethoxy]phenyl]methyl]indol-5-ol (CID 70202702) is 2-(4-hydroxyphenyl)-3-methyl-1-[[4-[2-(pentylamino)ethoxy]phenyl]methyl]indol-5-ol.
What is the SMILES notation for 2-(4-hydroxyphenyl)-3-methyl-1-[[4-[2-(pentylamino)ethoxy]phenyl]methyl]indol-5-ol?
The canonical SMILES for 2-(4-hydroxyphenyl)-3-methyl-1-[[4-[2-(pentylamino)ethoxy]phenyl]methyl]indol-5-ol is CCCCCNCCOc1ccc(Cn2c(-c3ccc(O)cc3)c(C)c3cc(O)ccc32)cc1.
What is the InChIKey of 2-(4-hydroxyphenyl)-3-methyl-1-[[4-[2-(pentylamino)ethoxy]phenyl]methyl]indol-5-ol?
The InChIKey is JJUDEZRPLHZFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O3/c1-3-4-5-16-30-17-18-34-26-13-6-22(7-14-26)20-31-28-15-12-25(33)19-27(28)21(2)29(31)23-8-10-24(32)11-9-23/h6-15,19,30,32-33H,3-5,16-18,20H2,1-2H3.
What are the key properties of 2-(4-hydroxyphenyl)-3-methyl-1-[[4-[2-(pentylamino)ethoxy]phenyl]methyl]indol-5-ol?
2-(4-hydroxyphenyl)-3-methyl-1-[[4-[2-(pentylamino)ethoxy]phenyl]methyl]indol-5-ol has a molecular weight of 458.60 g/mol, XLogP of 6.23, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenyl)-3-methyl-1-[[4-[2-(pentylamino)ethoxy]phenyl]methyl]indol-5-ol is sourced from PubChem (CID 70202702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).