dimethyl 3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]cyclobutane-1,1-dicarboxylate

C35H36FNO6 — CID 156877477

IUPACdimethyl 3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]cyclobutane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(c2c(C3CCOCC3)n(-c3ccc(F)c(C)c3)c3ccc(OCc4ccccc4)cc23)C1
InChIInChI=1S/C35H36FNO6/c1-22-17-26(9-11-29(22)36)37-30-12-10-27(43-21-23-7-5-4-6-8-23)18-28(30)31(32(37)24-13-15-42-16-14-24)25-19-35(20-25,33(38)40-2)34(39)41-3/h4-12,17-18,24-25H,13-16,19-21H2,1-3H3
InChIKeyFPCRMNUNAAYOQL-UHFFFAOYSA-N
MW585.67 g/mol
LogP6.76
Rot. Bonds8

About dimethyl 3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]cyclobutane-1,1-dicarboxylate

dimethyl 3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]cyclobutane-1,1-dicarboxylate (PubChem CID 156877477) has the molecular formula C35H36FNO6 and a molecular weight of 585.67 g/mol. Its IUPAC name is dimethyl 3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]cyclobutane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]cyclobutane-1,1-dicarboxylate
PubChem CID156877477
Molecular FormulaC35H36FNO6
Molecular Weight585.67 g/mol
Exact Mass585.25
IUPAC Namedimethyl 3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]cyclobutane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(c2c(C3CCOCC3)n(-c3ccc(F)c(C)c3)c3ccc(OCc4ccccc4)cc23)C1
InChIInChI=1S/C35H36FNO6/c1-22-17-26(9-11-29(22)36)37-30-12-10-27(43-21-23-7-5-4-6-8-23)18-28(30)31(32(37)24-13-15-42-16-14-24)25-19-35(20-25,33(38)40-2)34(39)41-3/h4-12,17-18,24-25H,13-16,19-21H2,1-3H3
InChIKeyFPCRMNUNAAYOQL-UHFFFAOYSA-N
XLogP6.76
TPSA75.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.67
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl 3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]cyclobutane-1,1-dicarboxylate with MolForge

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Related Compounds

methyl 3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]-1-formylcyclobutane-1-carboxylate
CID 156877226
5-fluoro-1-(4-fluoro-3-methylphenyl)-3-iodo-2-(oxan-4-yl)-4-phenylmethoxyindole
CID 166558922
3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]-1-methylcyclobutane-1-carboxylic acid
CID 156877215
5-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-4-phenylmethoxyindole
CID 156878900
1-(4-fluoro-3-methylphenyl)-3-iodo-5-(methoxymethoxy)-2-(oxan-4-yl)indole
CID 156877336
3-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-N-methylsulfonylcyclobutane-1-carboxamide
CID 156877126
trans-ethyl (1S,2S)-2-[1-(4-fluoro-3-methylphenyl)-5-methyl-2-(oxan-4-yl)indol-3-yl]cyclopropane-1-carboxylate
CID 174145339
methyl 4-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-4-oxobut-2-ynoate
CID 156877550
3-[[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 169303393
3-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 156879244
3-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-2-methoxy-2-methylpropanoic acid
CID 156877433
3-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-1H-pyrazole-5-carboxylic acid
CID 156877545

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]cyclobutane-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]cyclobutane-1,1-dicarboxylate (CID 156877477) is dimethyl 3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]cyclobutane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]cyclobutane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]cyclobutane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CC(c2c(C3CCOCC3)n(-c3ccc(F)c(C)c3)c3ccc(OCc4ccccc4)cc23)C1.
What is the InChIKey of dimethyl 3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]cyclobutane-1,1-dicarboxylate?
The InChIKey is FPCRMNUNAAYOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FNO6/c1-22-17-26(9-11-29(22)36)37-30-12-10-27(43-21-23-7-5-4-6-8-23)18-28(30)31(32(37)24-13-15-42-16-14-24)25-19-35(20-25,33(38)40-2)34(39)41-3/h4-12,17-18,24-25H,13-16,19-21H2,1-3H3.
What are the key properties of dimethyl 3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]cyclobutane-1,1-dicarboxylate?
dimethyl 3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]cyclobutane-1,1-dicarboxylate has a molecular weight of 585.67 g/mol, XLogP of 6.76, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]cyclobutane-1,1-dicarboxylate is sourced from PubChem (CID 156877477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).