methyl 4-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-4-oxobut-2-ynoate

C30H26FNO4 — CID 156877550

IUPACmethyl 4-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-4-oxobut-2-ynoate
SMILESCOC(=O)C#CC(=O)c1c(C(C)C)n(-c2ccc(F)c(C)c2)c2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C30H26FNO4/c1-19(2)30-29(27(33)14-15-28(34)35-4)24-17-23(36-18-21-8-6-5-7-9-21)11-13-26(24)32(30)22-10-12-25(31)20(3)16-22/h5-13,16-17,19H,18H2,1-4H3
InChIKeyUZIGFSKJENEWIW-UHFFFAOYSA-N
MW483.54 g/mol
LogP6.14
Rot. Bonds6

About methyl 4-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-4-oxobut-2-ynoate

methyl 4-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-4-oxobut-2-ynoate (PubChem CID 156877550) has the molecular formula C30H26FNO4 and a molecular weight of 483.54 g/mol. Its IUPAC name is methyl 4-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-4-oxobut-2-ynoate.

Molecular Properties

Compound Namemethyl 4-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-4-oxobut-2-ynoate
PubChem CID156877550
Molecular FormulaC30H26FNO4
Molecular Weight483.54 g/mol
Exact Mass483.18
IUPAC Namemethyl 4-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-4-oxobut-2-ynoate
SMILESCOC(=O)C#CC(=O)c1c(C(C)C)n(-c2ccc(F)c(C)c2)c2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C30H26FNO4/c1-19(2)30-29(27(33)14-15-28(34)35-4)24-17-23(36-18-21-8-6-5-7-9-21)11-13-26(24)32(30)22-10-12-25(31)20(3)16-22/h5-13,16-17,19H,18H2,1-4H3
InChIKeyUZIGFSKJENEWIW-UHFFFAOYSA-N
XLogP6.14
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.54
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 4-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-4-oxobut-2-ynoate with MolForge

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Related Compounds

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
3-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-N-methylsulfonylcyclobutane-1-carboxamide
CID 156877126
4-fluoro-1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindole
CID 156877587
dimethyl 3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]cyclobutane-1,1-dicarboxylate
CID 156877477
methyl 3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-5-phenylmethoxyindol-3-yl]-1-formylcyclobutane-1-carboxylate
CID 156877226
2-[5-butoxy-1-(4-fluoro-3-methylphenyl)-2-propan-2-ylindol-3-yl]acetonitrile
CID 169303399
methyl 4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-phenylmethoxyindol-3-yl]benzoate
CID 156878625
methyl 3-acetamido-1-methyl-5-phenylmethoxyindole-2-carboxylate
CID 4777725
methyl 2-methyl-4-phenylmethoxybenzoate
CID 21194710
methyl 2-(2-fluoro-4-phenylmethoxyphenyl)-2-oxoacetate
CID 170640428
5-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)-4-phenylmethoxyindole
CID 156878900

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-4-oxobut-2-ynoate?
The IUPAC name of methyl 4-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-4-oxobut-2-ynoate (CID 156877550) is methyl 4-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-4-oxobut-2-ynoate.
What is the SMILES notation for methyl 4-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-4-oxobut-2-ynoate?
The canonical SMILES for methyl 4-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-4-oxobut-2-ynoate is COC(=O)C#CC(=O)c1c(C(C)C)n(-c2ccc(F)c(C)c2)c2ccc(OCc3ccccc3)cc12.
What is the InChIKey of methyl 4-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-4-oxobut-2-ynoate?
The InChIKey is UZIGFSKJENEWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FNO4/c1-19(2)30-29(27(33)14-15-28(34)35-4)24-17-23(36-18-21-8-6-5-7-9-21)11-13-26(24)32(30)22-10-12-25(31)20(3)16-22/h5-13,16-17,19H,18H2,1-4H3.
What are the key properties of methyl 4-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-4-oxobut-2-ynoate?
methyl 4-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-4-oxobut-2-ynoate has a molecular weight of 483.54 g/mol, XLogP of 6.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-4-oxobut-2-ynoate is sourced from PubChem (CID 156877550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).