4-[2-(4-hydroxyphenyl)-3-methyl-1-[[4-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl]methyl]indol-5-yl]phenol

C36H38N2O3 — CID 174448619

IUPAC4-[2-(4-hydroxyphenyl)-3-methyl-1-[[4-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl]methyl]indol-5-yl]phenol
SMILESCc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCC(C)C3)cc2)c2ccc(-c3ccc(O)cc3)cc12
InChIInChI=1S/C36H38N2O3/c1-25-4-3-19-37(23-25)20-21-41-33-16-5-27(6-17-33)24-38-35-18-11-30(28-7-12-31(39)13-8-28)22-34(35)26(2)36(38)29-9-14-32(40)15-10-29/h5-18,22,25,39-40H,3-4,19-21,23-24H2,1-2H3
InChIKeySGCIEKGSFJAIEV-UHFFFAOYSA-N
MW546.71 g/mol
LogP7.85
Rot. Bonds8

About 4-[2-(4-hydroxyphenyl)-3-methyl-1-[[4-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl]methyl]indol-5-yl]phenol

4-[2-(4-hydroxyphenyl)-3-methyl-1-[[4-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl]methyl]indol-5-yl]phenol (PubChem CID 174448619) has the molecular formula C36H38N2O3 and a molecular weight of 546.71 g/mol. Its IUPAC name is 4-[2-(4-hydroxyphenyl)-3-methyl-1-[[4-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl]methyl]indol-5-yl]phenol.

Molecular Properties

Compound Name4-[2-(4-hydroxyphenyl)-3-methyl-1-[[4-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl]methyl]indol-5-yl]phenol
PubChem CID174448619
Molecular FormulaC36H38N2O3
Molecular Weight546.71 g/mol
Exact Mass546.29
IUPAC Name4-[2-(4-hydroxyphenyl)-3-methyl-1-[[4-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl]methyl]indol-5-yl]phenol
SMILESCc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCC(C)C3)cc2)c2ccc(-c3ccc(O)cc3)cc12
InChIInChI=1S/C36H38N2O3/c1-25-4-3-19-37(23-25)20-21-41-33-16-5-27(6-17-33)24-38-35-18-11-30(28-7-12-31(39)13-8-28)22-34(35)26(2)36(38)29-9-14-32(40)15-10-29/h5-18,22,25,39-40H,3-4,19-21,23-24H2,1-2H3
InChIKeySGCIEKGSFJAIEV-UHFFFAOYSA-N
XLogP7.85
TPSA57.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.71
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-hydroxyphenyl)-1-[[4-[2-(3-methoxypiperidin-1-yl)ethoxy]phenyl]methyl]-3-methylindol-5-ol
CID 10299856
4-[4-[3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenyl]phenol
CID 174448613
1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-ol;propanedioic acid
CID 25207257
1-[[4-[2-(3-methoxypiperidin-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole
CID 10168648
1-[[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3-methylindol-5-ol
CID 121415579
1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-methoxy-2-(4-methoxyphenyl)-3-methylindole;hydrochloride
CID 10302204
2-(3-fluoro-4-hydroxyphenyl)-1-[[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]methyl]-3-methylindol-5-ol
CID 122622103
1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-(2-ethoxyethoxy)-2-[4-(2-ethoxyethoxy)phenyl]-3-methylindole
CID 153406432
2-(4-hydroxy-3-methoxyphenyl)-3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-5-ol;hydrochloride
CID 10301731
3-methyl-2-(4-phenylmethoxyphenyl)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]indol-5-ol
CID 20747240
1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-5-(2-methoxyethoxymethoxy)-2-[4-(2-methoxyethoxymethoxy)phenyl]-3-methylindole
CID 153406433
1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole;(Z)-but-2-enedioic acid
CID 71502610

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-hydroxyphenyl)-3-methyl-1-[[4-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl]methyl]indol-5-yl]phenol?
The IUPAC name of 4-[2-(4-hydroxyphenyl)-3-methyl-1-[[4-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl]methyl]indol-5-yl]phenol (CID 174448619) is 4-[2-(4-hydroxyphenyl)-3-methyl-1-[[4-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl]methyl]indol-5-yl]phenol.
What is the SMILES notation for 4-[2-(4-hydroxyphenyl)-3-methyl-1-[[4-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl]methyl]indol-5-yl]phenol?
The canonical SMILES for 4-[2-(4-hydroxyphenyl)-3-methyl-1-[[4-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl]methyl]indol-5-yl]phenol is Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCC(C)C3)cc2)c2ccc(-c3ccc(O)cc3)cc12.
What is the InChIKey of 4-[2-(4-hydroxyphenyl)-3-methyl-1-[[4-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl]methyl]indol-5-yl]phenol?
The InChIKey is SGCIEKGSFJAIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2O3/c1-25-4-3-19-37(23-25)20-21-41-33-16-5-27(6-17-33)24-38-35-18-11-30(28-7-12-31(39)13-8-28)22-34(35)26(2)36(38)29-9-14-32(40)15-10-29/h5-18,22,25,39-40H,3-4,19-21,23-24H2,1-2H3.
What are the key properties of 4-[2-(4-hydroxyphenyl)-3-methyl-1-[[4-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl]methyl]indol-5-yl]phenol?
4-[2-(4-hydroxyphenyl)-3-methyl-1-[[4-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl]methyl]indol-5-yl]phenol has a molecular weight of 546.71 g/mol, XLogP of 7.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-hydroxyphenyl)-3-methyl-1-[[4-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl]methyl]indol-5-yl]phenol is sourced from PubChem (CID 174448619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).