[4-[6-hydroxy-3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1H-inden-2-yl]phenyl] methanesulfonate

C29H31NO5S — CID 19603570

IUPAC[4-[6-hydroxy-3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1H-inden-2-yl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(C2=C(Cc3ccc(OCCN4CCCC4)cc3)c3ccc(O)cc3C2)cc1
InChIInChI=1S/C29H31NO5S/c1-36(32,33)35-26-11-6-22(7-12-26)28-20-23-19-24(31)8-13-27(23)29(28)18-21-4-9-25(10-5-21)34-17-16-30-14-2-3-15-30/h4-13,19,31H,2-3,14-18,20H2,1H3
InChIKeyPRJHXTAEEYLILN-UHFFFAOYSA-N
MW505.64 g/mol
LogP4.91
Rot. Bonds9

About [4-[6-hydroxy-3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1H-inden-2-yl]phenyl] methanesulfonate

[4-[6-hydroxy-3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1H-inden-2-yl]phenyl] methanesulfonate (PubChem CID 19603570) has the molecular formula C29H31NO5S and a molecular weight of 505.64 g/mol. Its IUPAC name is [4-[6-hydroxy-3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1H-inden-2-yl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[6-hydroxy-3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1H-inden-2-yl]phenyl] methanesulfonate
PubChem CID19603570
Molecular FormulaC29H31NO5S
Molecular Weight505.64 g/mol
Exact Mass505.19
IUPAC Name[4-[6-hydroxy-3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1H-inden-2-yl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(C2=C(Cc3ccc(OCCN4CCCC4)cc3)c3ccc(O)cc3C2)cc1
InChIInChI=1S/C29H31NO5S/c1-36(32,33)35-26-11-6-22(7-12-26)28-20-23-19-24(31)8-13-27(23)29(28)18-21-4-9-25(10-5-21)34-17-16-30-14-2-3-15-30/h4-13,19,31H,2-3,14-18,20H2,1H3
InChIKeyPRJHXTAEEYLILN-UHFFFAOYSA-N
XLogP4.91
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[6-hydroxy-3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1H-inden-2-yl]phenyl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Droloxifene
CID 3033767
Nafoxidine
CID 4416
Lasofoxifene
CID 216416
Nafoxidine Hydrochloride
CID 15805
2'-(4-Hydroxyphenyl)-5-(2-piperidin-1-ylethoxy)spiro[1,3-dihydroindene-2,1'-indene]-5'-ol
CID 9846731
6-Phenyl-5-[4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-5,6,7,8-tetrahydro-naphthalen-2-ol
CID 9909681
Lasofoxifene hydrochloride
CID 68779769
US9714221, Example 44
CID 130232322
US9714221, Example 11
CID 130232334
US9714221, Example 111
CID 130232392
US9714221, Example 214
CID 130232400
US9714221, Example 165
CID 130232762

Frequently Asked Questions

What is the IUPAC name of [4-[6-hydroxy-3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1H-inden-2-yl]phenyl] methanesulfonate?
The IUPAC name of [4-[6-hydroxy-3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1H-inden-2-yl]phenyl] methanesulfonate (CID 19603570) is [4-[6-hydroxy-3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1H-inden-2-yl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[6-hydroxy-3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1H-inden-2-yl]phenyl] methanesulfonate?
The canonical SMILES for [4-[6-hydroxy-3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1H-inden-2-yl]phenyl] methanesulfonate is CS(=O)(=O)Oc1ccc(C2=C(Cc3ccc(OCCN4CCCC4)cc3)c3ccc(O)cc3C2)cc1.
What is the InChIKey of [4-[6-hydroxy-3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1H-inden-2-yl]phenyl] methanesulfonate?
The InChIKey is PRJHXTAEEYLILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO5S/c1-36(32,33)35-26-11-6-22(7-12-26)28-20-23-19-24(31)8-13-27(23)29(28)18-21-4-9-25(10-5-21)34-17-16-30-14-2-3-15-30/h4-13,19,31H,2-3,14-18,20H2,1H3.
What are the key properties of [4-[6-hydroxy-3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1H-inden-2-yl]phenyl] methanesulfonate?
[4-[6-hydroxy-3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1H-inden-2-yl]phenyl] methanesulfonate has a molecular weight of 505.64 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-hydroxy-3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1H-inden-2-yl]phenyl] methanesulfonate is sourced from PubChem (CID 19603570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).