2-[5-[(E)-but-1-enyl]-1-[(2,5-difluorophenyl)methyl]-2-(2-methylsulfonylacetyl)indol-3-yl]cyclohexa-2,4-dien-1-one

C28H25F2NO4S — CID 58132329

IUPAC2-[5-[(E)-but-1-enyl]-1-[(2,5-difluorophenyl)methyl]-2-(2-methylsulfonylacetyl)indol-3-yl]cyclohexa-2,4-dien-1-one
SMILESCC/C=C/c1ccc2c(c1)c(C1=CC=CCC1=O)c(C(=O)CS(C)(=O)=O)n2Cc1cc(F)ccc1F
InChIInChI=1S/C28H25F2NO4S/c1-3-4-7-18-10-13-24-22(14-18)27(21-8-5-6-9-25(21)32)28(26(33)17-36(2,34)35)31(24)16-19-15-20(29)11-12-23(19)30/h4-8,10-15H,3,9,16-17H2,1-2H3/b7-4+
InChIKeyFGVPMEWOMRPVTO-QPJJXVBHSA-N
MW509.57 g/mol
LogP5.53
Rot. Bonds8

About 2-[5-[(E)-but-1-enyl]-1-[(2,5-difluorophenyl)methyl]-2-(2-methylsulfonylacetyl)indol-3-yl]cyclohexa-2,4-dien-1-one

2-[5-[(E)-but-1-enyl]-1-[(2,5-difluorophenyl)methyl]-2-(2-methylsulfonylacetyl)indol-3-yl]cyclohexa-2,4-dien-1-one (PubChem CID 58132329) has the molecular formula C28H25F2NO4S and a molecular weight of 509.57 g/mol. Its IUPAC name is 2-[5-[(E)-but-1-enyl]-1-[(2,5-difluorophenyl)methyl]-2-(2-methylsulfonylacetyl)indol-3-yl]cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2-[5-[(E)-but-1-enyl]-1-[(2,5-difluorophenyl)methyl]-2-(2-methylsulfonylacetyl)indol-3-yl]cyclohexa-2,4-dien-1-one
PubChem CID58132329
Molecular FormulaC28H25F2NO4S
Molecular Weight509.57 g/mol
Exact Mass509.15
IUPAC Name2-[5-[(E)-but-1-enyl]-1-[(2,5-difluorophenyl)methyl]-2-(2-methylsulfonylacetyl)indol-3-yl]cyclohexa-2,4-dien-1-one
SMILESCC/C=C/c1ccc2c(c1)c(C1=CC=CCC1=O)c(C(=O)CS(C)(=O)=O)n2Cc1cc(F)ccc1F
InChIInChI=1S/C28H25F2NO4S/c1-3-4-7-18-10-13-24-22(14-18)27(21-8-5-6-9-25(21)32)28(26(33)17-36(2,34)35)31(24)16-19-15-20(29)11-12-23(19)30/h4-8,10-15H,3,9,16-17H2,1-2H3/b7-4+
InChIKeyFGVPMEWOMRPVTO-QPJJXVBHSA-N
XLogP5.53
TPSA73.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.57
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-ethyl-1-[[2-fluoro-5-(2-oxopropyl)phenyl]methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide
CID 58132751
N-benzylsulfonyl-5-chloro-1-[(2,5-difluorophenyl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide;methane
CID 162260721
5-chloro-N-(4-cyanophenyl)sulfonyl-1-[(2,5-difluorophenyl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide
CID 58132596
5-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide
CID 58132929
5-chloro-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-1-[(2,3,4-trifluorophenyl)methyl]indole-2-carboxamide
CID 58132480
5-chloro-1-[(4-chloro-6-fluoroquinolin-3-yl)methyl]-N-cyclopropylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide
CID 58132866
N-cyclopropylsulfonyl-1-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide
CID 58132595
3-[5-[(2,5-difluorophenyl)methyl]-6-(2-methylsulfonylacetyl)-2,3-dihydrofuro[2,3-f]indol-7-yl]-1H-pyridin-2-one
CID 59622975
1-[(3-bromophenyl)methyl]-5-chloro-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide
CID 58132242
1-[(4-amino-5-carbamoyl-2-fluorophenyl)methyl]-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid
CID 58240851
N-cyclopropylsulfonyl-5-fluoro-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide;N-cyclopropylsulfonyl-1-[(2-fluoro-5-nitrophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide;1-[(2,5-difluorophenyl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide;3-[[5-ethyl-6-fluoro-2-(2-methylsulfonylacetyl)-3-(6-oxocyclohexa-1,3-dien-1-yl)indol-1-yl]methyl]-4-fluorobenzamide;1-[(2-fluoro-5-nitrophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)-N-propan-2-ylsulfonylindole-2-carboxamide
CID 157435778
1-[(2-fluoro-3-methylphenyl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
CID 58240884

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(E)-but-1-enyl]-1-[(2,5-difluorophenyl)methyl]-2-(2-methylsulfonylacetyl)indol-3-yl]cyclohexa-2,4-dien-1-one?
The IUPAC name of 2-[5-[(E)-but-1-enyl]-1-[(2,5-difluorophenyl)methyl]-2-(2-methylsulfonylacetyl)indol-3-yl]cyclohexa-2,4-dien-1-one (CID 58132329) is 2-[5-[(E)-but-1-enyl]-1-[(2,5-difluorophenyl)methyl]-2-(2-methylsulfonylacetyl)indol-3-yl]cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2-[5-[(E)-but-1-enyl]-1-[(2,5-difluorophenyl)methyl]-2-(2-methylsulfonylacetyl)indol-3-yl]cyclohexa-2,4-dien-1-one?
The canonical SMILES for 2-[5-[(E)-but-1-enyl]-1-[(2,5-difluorophenyl)methyl]-2-(2-methylsulfonylacetyl)indol-3-yl]cyclohexa-2,4-dien-1-one is CC/C=C/c1ccc2c(c1)c(C1=CC=CCC1=O)c(C(=O)CS(C)(=O)=O)n2Cc1cc(F)ccc1F.
What is the InChIKey of 2-[5-[(E)-but-1-enyl]-1-[(2,5-difluorophenyl)methyl]-2-(2-methylsulfonylacetyl)indol-3-yl]cyclohexa-2,4-dien-1-one?
The InChIKey is FGVPMEWOMRPVTO-QPJJXVBHSA-N. The full InChI is InChI=1S/C28H25F2NO4S/c1-3-4-7-18-10-13-24-22(14-18)27(21-8-5-6-9-25(21)32)28(26(33)17-36(2,34)35)31(24)16-19-15-20(29)11-12-23(19)30/h4-8,10-15H,3,9,16-17H2,1-2H3/b7-4+.
What are the key properties of 2-[5-[(E)-but-1-enyl]-1-[(2,5-difluorophenyl)methyl]-2-(2-methylsulfonylacetyl)indol-3-yl]cyclohexa-2,4-dien-1-one?
2-[5-[(E)-but-1-enyl]-1-[(2,5-difluorophenyl)methyl]-2-(2-methylsulfonylacetyl)indol-3-yl]cyclohexa-2,4-dien-1-one has a molecular weight of 509.57 g/mol, XLogP of 5.53, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(E)-but-1-enyl]-1-[(2,5-difluorophenyl)methyl]-2-(2-methylsulfonylacetyl)indol-3-yl]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 58132329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).