(2R)-2-[(E)-3-[4-[[2-methyl-3-(4-methylbenzoyl)-6-methylsulfanylindol-1-yl]methyl]phenyl]prop-2-enoxy]propanoic acid

C31H31NO4S — CID 59430934

IUPAC(2R)-2-[(E)-3-[4-[[2-methyl-3-(4-methylbenzoyl)-6-methylsulfanylindol-1-yl]methyl]phenyl]prop-2-enoxy]propanoic acid
SMILESCSc1ccc2c(C(=O)c3ccc(C)cc3)c(C)n(Cc3ccc(/C=C/CO[C@H](C)C(=O)O)cc3)c2c1
InChIInChI=1S/C31H31NO4S/c1-20-7-13-25(14-8-20)30(33)29-21(2)32(28-18-26(37-4)15-16-27(28)29)19-24-11-9-23(10-12-24)6-5-17-36-22(3)31(34)35/h5-16,18,22H,17,19H2,1-4H3,(H,34,35)/b6-5+/t22-/m1/s1
InChIKeyCURUPNCLHLTWTK-IOUFHMPJSA-N
MW513.66 g/mol
LogP6.76
Rot. Bonds10

About (2R)-2-[(E)-3-[4-[[2-methyl-3-(4-methylbenzoyl)-6-methylsulfanylindol-1-yl]methyl]phenyl]prop-2-enoxy]propanoic acid

(2R)-2-[(E)-3-[4-[[2-methyl-3-(4-methylbenzoyl)-6-methylsulfanylindol-1-yl]methyl]phenyl]prop-2-enoxy]propanoic acid (PubChem CID 59430934) has the molecular formula C31H31NO4S and a molecular weight of 513.66 g/mol. Its IUPAC name is (2R)-2-[(E)-3-[4-[[2-methyl-3-(4-methylbenzoyl)-6-methylsulfanylindol-1-yl]methyl]phenyl]prop-2-enoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(E)-3-[4-[[2-methyl-3-(4-methylbenzoyl)-6-methylsulfanylindol-1-yl]methyl]phenyl]prop-2-enoxy]propanoic acid
PubChem CID59430934
Molecular FormulaC31H31NO4S
Molecular Weight513.66 g/mol
Exact Mass513.20
IUPAC Name(2R)-2-[(E)-3-[4-[[2-methyl-3-(4-methylbenzoyl)-6-methylsulfanylindol-1-yl]methyl]phenyl]prop-2-enoxy]propanoic acid
SMILESCSc1ccc2c(C(=O)c3ccc(C)cc3)c(C)n(Cc3ccc(/C=C/CO[C@H](C)C(=O)O)cc3)c2c1
InChIInChI=1S/C31H31NO4S/c1-20-7-13-25(14-8-20)30(33)29-21(2)32(28-18-26(37-4)15-16-27(28)29)19-24-11-9-23(10-12-24)6-5-17-36-22(3)31(34)35/h5-16,18,22H,17,19H2,1-4H3,(H,34,35)/b6-5+/t22-/m1/s1
InChIKeyCURUPNCLHLTWTK-IOUFHMPJSA-N
XLogP6.76
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.66
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(E)-3-[4-[[2-methyl-3-(4-methylbenzoyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]prop-2-enoxy]propanoic acid
CID 59430835
(2R)-2-[(E)-3-[4-[[2-(4-methylbenzoyl)imidazol-1-yl]methyl]phenyl]prop-2-enoxy]propanoic acid
CID 59430982
(2R)-2-[[4-[(E)-3-[5-methoxy-2-methyl-3-(4-methylbenzoyl)indol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid
CID 59430947
(2R)-2-[[3-[[2-methyl-3-(4-methylbenzoyl)indol-1-yl]methyl]phenyl]methoxy]propanoic acid
CID 59430819
(2R)-2-[(E)-3-[4-[[3-(4-methylbenzoyl)indazol-1-yl]methyl]phenyl]prop-2-enoxy]butanoic acid
CID 89331017
(2R)-2-[[4-[(E)-3-[2-(4-methylbenzoyl)imidazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid
CID 11258210
(2S)-2-[4-chloro-3-[[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid
CID 58818371
(2S)-2-[[4-[3-[2-(4-methylbenzoyl)-4-phenylimidazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid
CID 91215007
2,5-dimethyl-1-[(4-methylphenyl)methyl]-4-[[(4-methylsulfanylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20957562
(2S)-2-[3-[[3-(4-methoxybenzoyl)-2-methylpyrrolo[3,2-c]pyridin-1-yl]methyl]phenoxy]propanoic acid
CID 25166141
(2S)-2-[3-[3-[3-(3-ethylbenzoyl)-2-methylpyrrolo[3,2-b]pyridin-1-yl]phenyl]prop-2-enoxy]propanoic acid
CID 91041063
(2R)-2-[4-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid
CID 10482437

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(E)-3-[4-[[2-methyl-3-(4-methylbenzoyl)-6-methylsulfanylindol-1-yl]methyl]phenyl]prop-2-enoxy]propanoic acid?
The IUPAC name of (2R)-2-[(E)-3-[4-[[2-methyl-3-(4-methylbenzoyl)-6-methylsulfanylindol-1-yl]methyl]phenyl]prop-2-enoxy]propanoic acid (CID 59430934) is (2R)-2-[(E)-3-[4-[[2-methyl-3-(4-methylbenzoyl)-6-methylsulfanylindol-1-yl]methyl]phenyl]prop-2-enoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[(E)-3-[4-[[2-methyl-3-(4-methylbenzoyl)-6-methylsulfanylindol-1-yl]methyl]phenyl]prop-2-enoxy]propanoic acid?
The canonical SMILES for (2R)-2-[(E)-3-[4-[[2-methyl-3-(4-methylbenzoyl)-6-methylsulfanylindol-1-yl]methyl]phenyl]prop-2-enoxy]propanoic acid is CSc1ccc2c(C(=O)c3ccc(C)cc3)c(C)n(Cc3ccc(/C=C/CO[C@H](C)C(=O)O)cc3)c2c1.
What is the InChIKey of (2R)-2-[(E)-3-[4-[[2-methyl-3-(4-methylbenzoyl)-6-methylsulfanylindol-1-yl]methyl]phenyl]prop-2-enoxy]propanoic acid?
The InChIKey is CURUPNCLHLTWTK-IOUFHMPJSA-N. The full InChI is InChI=1S/C31H31NO4S/c1-20-7-13-25(14-8-20)30(33)29-21(2)32(28-18-26(37-4)15-16-27(28)29)19-24-11-9-23(10-12-24)6-5-17-36-22(3)31(34)35/h5-16,18,22H,17,19H2,1-4H3,(H,34,35)/b6-5+/t22-/m1/s1.
What are the key properties of (2R)-2-[(E)-3-[4-[[2-methyl-3-(4-methylbenzoyl)-6-methylsulfanylindol-1-yl]methyl]phenyl]prop-2-enoxy]propanoic acid?
(2R)-2-[(E)-3-[4-[[2-methyl-3-(4-methylbenzoyl)-6-methylsulfanylindol-1-yl]methyl]phenyl]prop-2-enoxy]propanoic acid has a molecular weight of 513.66 g/mol, XLogP of 6.76, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(E)-3-[4-[[2-methyl-3-(4-methylbenzoyl)-6-methylsulfanylindol-1-yl]methyl]phenyl]prop-2-enoxy]propanoic acid is sourced from PubChem (CID 59430934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).