methyl 4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-phenylmethoxyindol-3-yl]benzoate

C35H30F2N2O3 — CID 156878625

IUPACmethyl 4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-phenylmethoxyindol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c(C(C)(C)CC#N)n(-c3ccc(F)c(C)c3)c3ccc(F)c(OCc4ccccc4)c23)cc1
InChIInChI=1S/C35H30F2N2O3/c1-22-20-26(14-15-27(22)36)39-29-17-16-28(37)32(42-21-23-8-6-5-7-9-23)31(29)30(33(39)35(2,3)18-19-38)24-10-12-25(13-11-24)34(40)41-4/h5-17,20H,18,21H2,1-4H3
InChIKeyDZNXZXOUBPMHOA-UHFFFAOYSA-N
MW564.63 g/mol
LogP8.44
Rot. Bonds8

About methyl 4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-phenylmethoxyindol-3-yl]benzoate

methyl 4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-phenylmethoxyindol-3-yl]benzoate (PubChem CID 156878625) has the molecular formula C35H30F2N2O3 and a molecular weight of 564.63 g/mol. Its IUPAC name is methyl 4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-phenylmethoxyindol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-phenylmethoxyindol-3-yl]benzoate
PubChem CID156878625
Molecular FormulaC35H30F2N2O3
Molecular Weight564.63 g/mol
Exact Mass564.22
IUPAC Namemethyl 4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-phenylmethoxyindol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c(C(C)(C)CC#N)n(-c3ccc(F)c(C)c3)c3ccc(F)c(OCc4ccccc4)c23)cc1
InChIInChI=1S/C35H30F2N2O3/c1-22-20-26(14-15-27(22)36)39-29-17-16-28(37)32(42-21-23-8-6-5-7-9-23)31(29)30(33(39)35(2,3)18-19-38)24-10-12-25(13-11-24)34(40)41-4/h5-17,20H,18,21H2,1-4H3
InChIKeyDZNXZXOUBPMHOA-UHFFFAOYSA-N
XLogP8.44
TPSA64.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.63
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-phenylmethoxyindol-3-yl]benzoate with MolForge

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Related Compounds

methyl 4-[1-(3,4-difluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]benzoate
CID 156878425
4-[2-(1-cyano-2-methylpropan-2-yl)-1-(3,4-difluorophenyl)-4-hydroxy-5,6-dimethylindol-3-yl]benzoic acid
CID 168755109
4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-3-(4-fluoro-3-methoxyphenyl)indol-1-yl]benzoic acid
CID 168755196
4-[4-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(3,4-difluorophenyl)-6-fluoroindol-3-yl]benzoic acid
CID 156878952
benzyl 4-[1-(4,4-difluorocyclohexyl)-5-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-4-phenylmethoxyindol-3-yl]benzoate
CID 156879300
4-[5-fluoro-2-(1-methoxy-2-methylpropan-2-yl)-4-phenylmethoxy-1-(2,2,2-trifluoroethyl)indol-3-yl]benzoic acid
CID 166559026
4-[2-[1-(diethylcarbamoyloxy)-2-methylpropan-2-yl]-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]benzoic acid
CID 156878305
4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-3-(4-fluoro-3-methylphenyl)-7-hydroxyindol-1-yl]benzoic acid
CID 168755178
4-[4-amino-6-fluoro-1-(4-fluoro-3-methylphenyl)-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid
CID 156878338
3-chloro-5-[2-(1-cyano-2-methylpropan-2-yl)-6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]pyridine-2-carboxylic acid
CID 166780117
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-phenylmethoxy-2-propan-2-ylindol-3-yl]-2-methoxy-2-methylpropanoic acid
CID 156877433

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-phenylmethoxyindol-3-yl]benzoate?
The IUPAC name of methyl 4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-phenylmethoxyindol-3-yl]benzoate (CID 156878625) is methyl 4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-phenylmethoxyindol-3-yl]benzoate.
What is the SMILES notation for methyl 4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-phenylmethoxyindol-3-yl]benzoate?
The canonical SMILES for methyl 4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-phenylmethoxyindol-3-yl]benzoate is COC(=O)c1ccc(-c2c(C(C)(C)CC#N)n(-c3ccc(F)c(C)c3)c3ccc(F)c(OCc4ccccc4)c23)cc1.
What is the InChIKey of methyl 4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-phenylmethoxyindol-3-yl]benzoate?
The InChIKey is DZNXZXOUBPMHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F2N2O3/c1-22-20-26(14-15-27(22)36)39-29-17-16-28(37)32(42-21-23-8-6-5-7-9-23)31(29)30(33(39)35(2,3)18-19-38)24-10-12-25(13-11-24)34(40)41-4/h5-17,20H,18,21H2,1-4H3.
What are the key properties of methyl 4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-phenylmethoxyindol-3-yl]benzoate?
methyl 4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-phenylmethoxyindol-3-yl]benzoate has a molecular weight of 564.63 g/mol, XLogP of 8.44, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-phenylmethoxyindol-3-yl]benzoate is sourced from PubChem (CID 156878625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).