methyl (2R)-2-[[4-fluoro-3-(prop-2-enylsulfamoyl)benzoyl]amino]-3-(1H-indol-3-yl)propanoate

C22H22FN3O5S — CID 55938605

IUPACmethyl (2R)-2-[[4-fluoro-3-(prop-2-enylsulfamoyl)benzoyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESC=CCNS(=O)(=O)c1cc(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)OC)ccc1F
InChIInChI=1S/C22H22FN3O5S/c1-3-10-25-32(29,30)20-12-14(8-9-17(20)23)21(27)26-19(22(28)31-2)11-15-13-24-18-7-5-4-6-16(15)18/h3-9,12-13,19,24-25H,1,10-11H2,2H3,(H,26,27)/t19-/m1/s1
InChIKeyKEZXSVSBRHQUDM-LJQANCHMSA-N
MW459.50 g/mol
LogP2.29
Rot. Bonds9

About methyl (2R)-2-[[4-fluoro-3-(prop-2-enylsulfamoyl)benzoyl]amino]-3-(1H-indol-3-yl)propanoate

methyl (2R)-2-[[4-fluoro-3-(prop-2-enylsulfamoyl)benzoyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 55938605) has the molecular formula C22H22FN3O5S and a molecular weight of 459.50 g/mol. Its IUPAC name is methyl (2R)-2-[[4-fluoro-3-(prop-2-enylsulfamoyl)benzoyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[4-fluoro-3-(prop-2-enylsulfamoyl)benzoyl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID55938605
Molecular FormulaC22H22FN3O5S
Molecular Weight459.50 g/mol
Exact Mass459.13
IUPAC Namemethyl (2R)-2-[[4-fluoro-3-(prop-2-enylsulfamoyl)benzoyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESC=CCNS(=O)(=O)c1cc(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)OC)ccc1F
InChIInChI=1S/C22H22FN3O5S/c1-3-10-25-32(29,30)20-12-14(8-9-17(20)23)21(27)26-19(22(28)31-2)11-15-13-24-18-7-5-4-6-16(15)18/h3-9,12-13,19,24-25H,1,10-11H2,2H3,(H,26,27)/t19-/m1/s1
InChIKeyKEZXSVSBRHQUDM-LJQANCHMSA-N
XLogP2.29
TPSA117.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 3111811
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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[4-fluoro-3-(prop-2-enylsulfamoyl)benzoyl]amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl (2R)-2-[[4-fluoro-3-(prop-2-enylsulfamoyl)benzoyl]amino]-3-(1H-indol-3-yl)propanoate (CID 55938605) is methyl (2R)-2-[[4-fluoro-3-(prop-2-enylsulfamoyl)benzoyl]amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl (2R)-2-[[4-fluoro-3-(prop-2-enylsulfamoyl)benzoyl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl (2R)-2-[[4-fluoro-3-(prop-2-enylsulfamoyl)benzoyl]amino]-3-(1H-indol-3-yl)propanoate is C=CCNS(=O)(=O)c1cc(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)OC)ccc1F.
What is the InChIKey of methyl (2R)-2-[[4-fluoro-3-(prop-2-enylsulfamoyl)benzoyl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is KEZXSVSBRHQUDM-LJQANCHMSA-N. The full InChI is InChI=1S/C22H22FN3O5S/c1-3-10-25-32(29,30)20-12-14(8-9-17(20)23)21(27)26-19(22(28)31-2)11-15-13-24-18-7-5-4-6-16(15)18/h3-9,12-13,19,24-25H,1,10-11H2,2H3,(H,26,27)/t19-/m1/s1.
What are the key properties of methyl (2R)-2-[[4-fluoro-3-(prop-2-enylsulfamoyl)benzoyl]amino]-3-(1H-indol-3-yl)propanoate?
methyl (2R)-2-[[4-fluoro-3-(prop-2-enylsulfamoyl)benzoyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 459.50 g/mol, XLogP of 2.29, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[4-fluoro-3-(prop-2-enylsulfamoyl)benzoyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 55938605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).