amino (E)-3-[1-(3,4-dimethoxyphenyl)sulfonylindol-5-yl]prop-2-enoate

C19H18N2O6S — CID 67563232

IUPACamino (E)-3-[1-(3,4-dimethoxyphenyl)sulfonylindol-5-yl]prop-2-enoate
SMILESCOc1ccc(S(=O)(=O)n2ccc3cc(/C=C/C(=O)ON)ccc32)cc1OC
InChIInChI=1S/C19H18N2O6S/c1-25-17-7-5-15(12-18(17)26-2)28(23,24)21-10-9-14-11-13(3-6-16(14)21)4-8-19(22)27-20/h3-12H,20H2,1-2H3/b8-4+
InChIKeyLHMHEIKMHSVLOO-XBXARRHUSA-N
MW402.43 g/mol
LogP2.33
Rot. Bonds6

About amino (E)-3-[1-(3,4-dimethoxyphenyl)sulfonylindol-5-yl]prop-2-enoate

amino (E)-3-[1-(3,4-dimethoxyphenyl)sulfonylindol-5-yl]prop-2-enoate (PubChem CID 67563232) has the molecular formula C19H18N2O6S and a molecular weight of 402.43 g/mol. Its IUPAC name is amino (E)-3-[1-(3,4-dimethoxyphenyl)sulfonylindol-5-yl]prop-2-enoate.

Molecular Properties

Compound Nameamino (E)-3-[1-(3,4-dimethoxyphenyl)sulfonylindol-5-yl]prop-2-enoate
PubChem CID67563232
Molecular FormulaC19H18N2O6S
Molecular Weight402.43 g/mol
Exact Mass402.09
IUPAC Nameamino (E)-3-[1-(3,4-dimethoxyphenyl)sulfonylindol-5-yl]prop-2-enoate
SMILESCOc1ccc(S(=O)(=O)n2ccc3cc(/C=C/C(=O)ON)ccc32)cc1OC
InChIInChI=1S/C19H18N2O6S/c1-25-17-7-5-15(12-18(17)26-2)28(23,24)21-10-9-14-11-13(3-6-16(14)21)4-8-19(22)27-20/h3-12H,20H2,1-2H3/b8-4+
InChIKeyLHMHEIKMHSVLOO-XBXARRHUSA-N
XLogP2.33
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

amino (E)-3-[1-(4-fluorophenyl)sulfonylindol-5-yl]prop-2-enoate
CID 67561854
3-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid
CID 123874793
1-(3,4-dimethoxyphenyl)sulfonyl-5-piperazin-1-ylindole;dihydrochloride
CID 69051523
amino (E)-3-(1-phenylindol-5-yl)prop-2-enoate
CID 58460261
1-(3,4-dimethoxyphenyl)sulfonyl-5-(4-propylpiperazin-1-yl)indole;hydrochloride
CID 141089039
amino 3-(1-benzylindol-5-yl)prop-2-enoate
CID 76793084
methyl (E)-3-(1-methylindol-5-yl)prop-2-enoate
CID 67563454
3-(5-methoxyindol-1-yl)sulfonylaniline
CID 71494345
methyl (E)-3-[3-methoxy-4-(4-methoxyphenyl)sulfonyloxyphenyl]prop-2-enoate
CID 36585622
(2-amino-2-oxoethyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6163287
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7668569

Frequently Asked Questions

What is the IUPAC name of amino (E)-3-[1-(3,4-dimethoxyphenyl)sulfonylindol-5-yl]prop-2-enoate?
The IUPAC name of amino (E)-3-[1-(3,4-dimethoxyphenyl)sulfonylindol-5-yl]prop-2-enoate (CID 67563232) is amino (E)-3-[1-(3,4-dimethoxyphenyl)sulfonylindol-5-yl]prop-2-enoate.
What is the SMILES notation for amino (E)-3-[1-(3,4-dimethoxyphenyl)sulfonylindol-5-yl]prop-2-enoate?
The canonical SMILES for amino (E)-3-[1-(3,4-dimethoxyphenyl)sulfonylindol-5-yl]prop-2-enoate is COc1ccc(S(=O)(=O)n2ccc3cc(/C=C/C(=O)ON)ccc32)cc1OC.
What is the InChIKey of amino (E)-3-[1-(3,4-dimethoxyphenyl)sulfonylindol-5-yl]prop-2-enoate?
The InChIKey is LHMHEIKMHSVLOO-XBXARRHUSA-N. The full InChI is InChI=1S/C19H18N2O6S/c1-25-17-7-5-15(12-18(17)26-2)28(23,24)21-10-9-14-11-13(3-6-16(14)21)4-8-19(22)27-20/h3-12H,20H2,1-2H3/b8-4+.
What are the key properties of amino (E)-3-[1-(3,4-dimethoxyphenyl)sulfonylindol-5-yl]prop-2-enoate?
amino (E)-3-[1-(3,4-dimethoxyphenyl)sulfonylindol-5-yl]prop-2-enoate has a molecular weight of 402.43 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for amino (E)-3-[1-(3,4-dimethoxyphenyl)sulfonylindol-5-yl]prop-2-enoate is sourced from PubChem (CID 67563232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).