(E)-3-[1-[(4-chloro-2-methylphenyl)methyl]-6-methylsulfonylindazol-3-yl]prop-2-enoic acid

C19H17ClN2O4S — CID 69405368

IUPAC(E)-3-[1-[(4-chloro-2-methylphenyl)methyl]-6-methylsulfonylindazol-3-yl]prop-2-enoic acid
SMILESCc1cc(Cl)ccc1Cn1nc(/C=C/C(=O)O)c2ccc(S(C)(=O)=O)cc21
InChIInChI=1S/C19H17ClN2O4S/c1-12-9-14(20)4-3-13(12)11-22-18-10-15(27(2,25)26)5-6-16(18)17(21-22)7-8-19(23)24/h3-10H,11H2,1-2H3,(H,23,24)/b8-7+
InChIKeyUNCBLPOPEWWJQP-BQYQJAHWSA-N
MW404.88 g/mol
LogP3.55
Rot. Bonds5

About (E)-3-[1-[(4-chloro-2-methylphenyl)methyl]-6-methylsulfonylindazol-3-yl]prop-2-enoic acid

(E)-3-[1-[(4-chloro-2-methylphenyl)methyl]-6-methylsulfonylindazol-3-yl]prop-2-enoic acid (PubChem CID 69405368) has the molecular formula C19H17ClN2O4S and a molecular weight of 404.88 g/mol. Its IUPAC name is (E)-3-[1-[(4-chloro-2-methylphenyl)methyl]-6-methylsulfonylindazol-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-[(4-chloro-2-methylphenyl)methyl]-6-methylsulfonylindazol-3-yl]prop-2-enoic acid
PubChem CID69405368
Molecular FormulaC19H17ClN2O4S
Molecular Weight404.88 g/mol
Exact Mass404.06
IUPAC Name(E)-3-[1-[(4-chloro-2-methylphenyl)methyl]-6-methylsulfonylindazol-3-yl]prop-2-enoic acid
SMILESCc1cc(Cl)ccc1Cn1nc(/C=C/C(=O)O)c2ccc(S(C)(=O)=O)cc21
InChIInChI=1S/C19H17ClN2O4S/c1-12-9-14(20)4-3-13(12)11-22-18-10-15(27(2,25)26)5-6-16(18)17(21-22)7-8-19(23)24/h3-10H,11H2,1-2H3,(H,23,24)/b8-7+
InChIKeyUNCBLPOPEWWJQP-BQYQJAHWSA-N
XLogP3.55
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-methoxyindazol-3-yl]prop-2-enoic acid
CID 11682309
1-[(4-chloro-2-fluorophenyl)methyl]-6-methylsulfonylindazole-3-carboxylic acid
CID 91584953
(E)-3-[1-[(4-chloro-2-methylphenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-en-1-ol
CID 69404529
3-[5-chloro-1-[(2,4-difluorophenyl)methyl]indazol-3-yl]prop-2-enoic acid
CID 66888344
methyl (Z)-3-[1-[(2,4-dichlorophenyl)methyl]-6-methylindazol-3-yl]prop-2-enoate
CID 58182915
1-[(4-chloro-2-methylphenyl)methyl]indazole-3-carbaldehyde
CID 86652367
3-[1-[(2,4-difluorophenyl)methyl]-6-(fluoromethyl)indazol-3-yl]prop-2-enoic acid
CID 66888844
1-[(2,4-dichlorophenyl)methyl]-6-methylindazole-3-carboxylic acid;ethyl (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-methylindazol-3-yl]prop-2-enoate
CID 161435268
(E)-3-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]prop-2-enoic acid
CID 11523788
methyl 3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(fluoromethyl)indazol-3-yl]prop-2-enoate
CID 66888907
methyl (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enoate
CID 11661519
(E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(dimethylamino)indazol-3-yl]prop-2-enehydrazide
CID 68914103

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(4-chloro-2-methylphenyl)methyl]-6-methylsulfonylindazol-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-[(4-chloro-2-methylphenyl)methyl]-6-methylsulfonylindazol-3-yl]prop-2-enoic acid (CID 69405368) is (E)-3-[1-[(4-chloro-2-methylphenyl)methyl]-6-methylsulfonylindazol-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-[(4-chloro-2-methylphenyl)methyl]-6-methylsulfonylindazol-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-[(4-chloro-2-methylphenyl)methyl]-6-methylsulfonylindazol-3-yl]prop-2-enoic acid is Cc1cc(Cl)ccc1Cn1nc(/C=C/C(=O)O)c2ccc(S(C)(=O)=O)cc21.
What is the InChIKey of (E)-3-[1-[(4-chloro-2-methylphenyl)methyl]-6-methylsulfonylindazol-3-yl]prop-2-enoic acid?
The InChIKey is UNCBLPOPEWWJQP-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H17ClN2O4S/c1-12-9-14(20)4-3-13(12)11-22-18-10-15(27(2,25)26)5-6-16(18)17(21-22)7-8-19(23)24/h3-10H,11H2,1-2H3,(H,23,24)/b8-7+.
What are the key properties of (E)-3-[1-[(4-chloro-2-methylphenyl)methyl]-6-methylsulfonylindazol-3-yl]prop-2-enoic acid?
(E)-3-[1-[(4-chloro-2-methylphenyl)methyl]-6-methylsulfonylindazol-3-yl]prop-2-enoic acid has a molecular weight of 404.88 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(4-chloro-2-methylphenyl)methyl]-6-methylsulfonylindazol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 69405368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).