benzyl 2-[[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]acetate

C29H26FNO4S — CID 70150631

IUPACbenzyl 2-[[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]acetate
SMILESCC1=C(CC(=O)NCC(=O)OCc2ccccc2)c2cc(F)ccc2C1=Cc1ccc(S(C)=O)cc1
InChIInChI=1S/C29H26FNO4S/c1-19-25(14-20-8-11-23(12-9-20)36(2)34)24-13-10-22(30)15-27(24)26(19)16-28(32)31-17-29(33)35-18-21-6-4-3-5-7-21/h3-15H,16-18H2,1-2H3,(H,31,32)
InChIKeySCZMFRUQJYRTHQ-UHFFFAOYSA-N
MW503.60 g/mol
LogP5.14
Rot. Bonds8

About benzyl 2-[[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]acetate

benzyl 2-[[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]acetate (PubChem CID 70150631) has the molecular formula C29H26FNO4S and a molecular weight of 503.60 g/mol. Its IUPAC name is benzyl 2-[[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]acetate
PubChem CID70150631
Molecular FormulaC29H26FNO4S
Molecular Weight503.60 g/mol
Exact Mass503.16
IUPAC Namebenzyl 2-[[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]acetate
SMILESCC1=C(CC(=O)NCC(=O)OCc2ccccc2)c2cc(F)ccc2C1=Cc1ccc(S(C)=O)cc1
InChIInChI=1S/C29H26FNO4S/c1-19-25(14-20-8-11-23(12-9-20)36(2)34)24-13-10-22(30)15-27(24)26(19)16-28(32)31-17-29(33)35-18-21-6-4-3-5-7-21/h3-15H,16-18H2,1-2H3,(H,31,32)
InChIKeySCZMFRUQJYRTHQ-UHFFFAOYSA-N
XLogP5.14
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.60
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[[[2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]oxymethyl]phenyl]boronic acid
CID 142365718
sodium;2-[6-fluoro-2-methyl-3-[[4-[(S)-methylsulfinyl]phenyl]methylidene]inden-1-yl]acetic acid;hydride
CID 173001656
N-(2-diethoxyphosphorylethyl)-2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetamide
CID 59810610
ethane;1-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]propan-2-one
CID 177352787
trimethylsilyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
CID 5366714
2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 138690924
2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid;sulfosulfamic acid
CID 175012912
N-benzyl-2-[(3E)-6-fluoro-2-methyl-3-(pyridin-4-ylmethylidene)inden-1-yl]acetamide;hydrochloride
CID 6507936
ethane;2-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetic acid;2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid
CID 163443022
[1-diethoxyphosphoryloxy-3-[[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]propan-2-yl] diethyl phosphate
CID 78160869
2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide
CID 138690919
2-[(3E)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylidene]inden-1-yl]-N-(1H-indol-5-yl)acetamide
CID 98215286

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]acetate?
The IUPAC name of benzyl 2-[[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]acetate (CID 70150631) is benzyl 2-[[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]acetate.
What is the SMILES notation for benzyl 2-[[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]acetate?
The canonical SMILES for benzyl 2-[[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]acetate is CC1=C(CC(=O)NCC(=O)OCc2ccccc2)c2cc(F)ccc2C1=Cc1ccc(S(C)=O)cc1.
What is the InChIKey of benzyl 2-[[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]acetate?
The InChIKey is SCZMFRUQJYRTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FNO4S/c1-19-25(14-20-8-11-23(12-9-20)36(2)34)24-13-10-22(30)15-27(24)26(19)16-28(32)31-17-29(33)35-18-21-6-4-3-5-7-21/h3-15H,16-18H2,1-2H3,(H,31,32).
What are the key properties of benzyl 2-[[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]acetate?
benzyl 2-[[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]acetate has a molecular weight of 503.60 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]acetate is sourced from PubChem (CID 70150631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).