methyl 3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]-1-formylcyclobutane-1-carboxylate

C34H34FNO5 — CID 156877226

IUPACmethyl 3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]-1-formylcyclobutane-1-carboxylate
SMILESCOC(=O)C1(C=O)CC(c2c(C3CCOCC3)n(-c3ccc(F)c(C)c3)c3ccc(OCc4ccccc4)cc23)C1
InChIInChI=1S/C34H34FNO5/c1-22-16-26(8-10-29(22)35)36-30-11-9-27(41-20-23-6-4-3-5-7-23)17-28(30)31(32(36)24-12-14-40-15-13-24)25-18-34(19-25,21-37)33(38)39-2/h3-11,16-17,21,24-25H,12-15,18-20H2,1-2H3
InChIKeyCXJOYKYHDHNQHG-UHFFFAOYSA-N
MW555.65 g/mol
LogP6.79
Rot. Bonds8

About methyl 3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]-1-formylcyclobutane-1-carboxylate

methyl 3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]-1-formylcyclobutane-1-carboxylate (PubChem CID 156877226) has the molecular formula C34H34FNO5 and a molecular weight of 555.65 g/mol. Its IUPAC name is methyl 3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]-1-formylcyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]-1-formylcyclobutane-1-carboxylate
PubChem CID156877226
Molecular FormulaC34H34FNO5
Molecular Weight555.65 g/mol
Exact Mass555.24
IUPAC Namemethyl 3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]-1-formylcyclobutane-1-carboxylate
SMILESCOC(=O)C1(C=O)CC(c2c(C3CCOCC3)n(-c3ccc(F)c(C)c3)c3ccc(OCc4ccccc4)cc23)C1
InChIInChI=1S/C34H34FNO5/c1-22-16-26(8-10-29(22)35)36-30-11-9-27(41-20-23-6-4-3-5-7-23)17-28(30)31(32(36)24-12-14-40-15-13-24)25-18-34(19-25,21-37)33(38)39-2/h3-11,16-17,21,24-25H,12-15,18-20H2,1-2H3
InChIKeyCXJOYKYHDHNQHG-UHFFFAOYSA-N
XLogP6.79
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.65
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]-1-formylcyclobutane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

dimethyl 3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]cyclobutane-1,1-dicarboxylate
CID 156877477
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-[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-hydroxy-2-(oxan-4-yl)indol-3-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 169303393
4-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]-2-methoxybenzoic acid
CID 156879001
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 methyl 3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]-1-formylcyclobutane-1-carboxylate?
The IUPAC name of methyl 3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]-1-formylcyclobutane-1-carboxylate (CID 156877226) is methyl 3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]-1-formylcyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]-1-formylcyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]-1-formylcyclobutane-1-carboxylate is COC(=O)C1(C=O)CC(c2c(C3CCOCC3)n(-c3ccc(F)c(C)c3)c3ccc(OCc4ccccc4)cc23)C1.
What is the InChIKey of methyl 3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]-1-formylcyclobutane-1-carboxylate?
The InChIKey is CXJOYKYHDHNQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FNO5/c1-22-16-26(8-10-29(22)35)36-30-11-9-27(41-20-23-6-4-3-5-7-23)17-28(30)31(32(36)24-12-14-40-15-13-24)25-18-34(19-25,21-37)33(38)39-2/h3-11,16-17,21,24-25H,12-15,18-20H2,1-2H3.
What are the key properties of methyl 3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]-1-formylcyclobutane-1-carboxylate?
methyl 3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]-1-formylcyclobutane-1-carboxylate has a molecular weight of 555.65 g/mol, XLogP of 6.79, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]-1-formylcyclobutane-1-carboxylate is sourced from PubChem (CID 156877226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).