2-[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylbenzoic acid

C21H21NO3S — CID 2341500

IUPAC2-[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylbenzoic acid
SMILESCN1/C(=C/C(=O)CSc2ccccc2C(=O)O)C(C)(C)c2ccccc21
InChIInChI=1S/C21H21NO3S/c1-21(2)16-9-5-6-10-17(16)22(3)19(21)12-14(23)13-26-18-11-7-4-8-15(18)20(24)25/h4-12H,13H2,1-3H3,(H,24,25)/b19-12+
InChIKeyYWIJTIGKAKYMJY-XDHOZWIPSA-N
MW367.47 g/mol
LogP4.36
Rot. Bonds5

About 2-[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylbenzoic acid

2-[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylbenzoic acid (PubChem CID 2341500) has the molecular formula C21H21NO3S and a molecular weight of 367.47 g/mol. Its IUPAC name is 2-[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylbenzoic acid
PubChem CID2341500
Molecular FormulaC21H21NO3S
Molecular Weight367.47 g/mol
Exact Mass367.12
IUPAC Name2-[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylbenzoic acid
SMILESCN1/C(=C/C(=O)CSc2ccccc2C(=O)O)C(C)(C)c2ccccc21
InChIInChI=1S/C21H21NO3S/c1-21(2)16-9-5-6-10-17(16)22(3)19(21)12-14(23)13-26-18-11-7-4-8-15(18)20(24)25/h4-12H,13H2,1-3H3,(H,24,25)/b19-12+
InChIKeyYWIJTIGKAKYMJY-XDHOZWIPSA-N
XLogP4.36
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylpyridine-3-carboxylate
CID 2340719
(4E)-3-oxo-4-(1,3,3-trimethylindol-2-ylidene)butanamide
CID 2330522
(3E)-1-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 97428990
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] benzoate
CID 2355569
2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanyl-3-phenylquinazolin-4-one
CID 5036673
(3Z)-1-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 7262623
1-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 8850365
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 23796798
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-iodobenzoate
CID 2425199
(3Z)-1-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 7256878
ethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate
CID 3275142
(3Z)-1-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 135600628

Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylbenzoic acid?
The IUPAC name of 2-[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylbenzoic acid (CID 2341500) is 2-[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylbenzoic acid?
The canonical SMILES for 2-[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylbenzoic acid is CN1/C(=C/C(=O)CSc2ccccc2C(=O)O)C(C)(C)c2ccccc21.
What is the InChIKey of 2-[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylbenzoic acid?
The InChIKey is YWIJTIGKAKYMJY-XDHOZWIPSA-N. The full InChI is InChI=1S/C21H21NO3S/c1-21(2)16-9-5-6-10-17(16)22(3)19(21)12-14(23)13-26-18-11-7-4-8-15(18)20(24)25/h4-12H,13H2,1-3H3,(H,24,25)/b19-12+.
What are the key properties of 2-[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylbenzoic acid?
2-[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylbenzoic acid has a molecular weight of 367.47 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylbenzoic acid is sourced from PubChem (CID 2341500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).