[4-[5-carboxy-3-[5-(dimethylsulfamoyl)-3-pyridinyl]-2-methylindol-1-yl]-3-fluorobut-2-enyl]azanium

C21H24FN4O4S+ — CID 163832713

IUPAC[4-[5-carboxy-3-[5-(dimethylsulfamoyl)-3-pyridinyl]-2-methylindol-1-yl]-3-fluorobut-2-enyl]azanium
SMILESCc1c(-c2cncc(S(=O)(=O)N(C)C)c2)c2cc(C(=O)O)ccc2n1CC(F)=CC[NH3+]
InChIInChI=1S/C21H23FN4O4S/c1-13-20(15-8-17(11-24-10-15)31(29,30)25(2)3)18-9-14(21(27)28)4-5-19(18)26(13)12-16(22)6-7-23/h4-6,8-11H,7,12,23H2,1-3H3,(H,27,28)/p+1
InChIKeyOFAYGIARESMFII-UHFFFAOYSA-O
MW447.51 g/mol
LogP2.06
Rot. Bonds7

About [4-[5-carboxy-3-[5-(dimethylsulfamoyl)-3-pyridinyl]-2-methylindol-1-yl]-3-fluorobut-2-enyl]azanium

[4-[5-carboxy-3-[5-(dimethylsulfamoyl)-3-pyridinyl]-2-methylindol-1-yl]-3-fluorobut-2-enyl]azanium (PubChem CID 163832713) has the molecular formula C21H24FN4O4S+ and a molecular weight of 447.51 g/mol. Its IUPAC name is [4-[5-carboxy-3-[5-(dimethylsulfamoyl)-3-pyridinyl]-2-methylindol-1-yl]-3-fluorobut-2-enyl]azanium.

Molecular Properties

Compound Name[4-[5-carboxy-3-[5-(dimethylsulfamoyl)-3-pyridinyl]-2-methylindol-1-yl]-3-fluorobut-2-enyl]azanium
PubChem CID163832713
Molecular FormulaC21H24FN4O4S+
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Name[4-[5-carboxy-3-[5-(dimethylsulfamoyl)-3-pyridinyl]-2-methylindol-1-yl]-3-fluorobut-2-enyl]azanium
SMILESCc1c(-c2cncc(S(=O)(=O)N(C)C)c2)c2cc(C(=O)O)ccc2n1CC(F)=CC[NH3+]
InChIInChI=1S/C21H23FN4O4S/c1-13-20(15-8-17(11-24-10-15)31(29,30)25(2)3)18-9-14(21(27)28)4-5-19(18)26(13)12-16(22)6-7-23/h4-6,8-11H,7,12,23H2,1-3H3,(H,27,28)/p+1
InChIKeyOFAYGIARESMFII-UHFFFAOYSA-O
XLogP2.06
TPSA120.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[5-carboxy-3-[5-(dimethylsulfamoyl)-3-pyridinyl]-2-methylindol-1-yl]-3-fluorobut-2-enyl]azanium?
The IUPAC name of [4-[5-carboxy-3-[5-(dimethylsulfamoyl)-3-pyridinyl]-2-methylindol-1-yl]-3-fluorobut-2-enyl]azanium (CID 163832713) is [4-[5-carboxy-3-[5-(dimethylsulfamoyl)-3-pyridinyl]-2-methylindol-1-yl]-3-fluorobut-2-enyl]azanium.
What is the SMILES notation for [4-[5-carboxy-3-[5-(dimethylsulfamoyl)-3-pyridinyl]-2-methylindol-1-yl]-3-fluorobut-2-enyl]azanium?
The canonical SMILES for [4-[5-carboxy-3-[5-(dimethylsulfamoyl)-3-pyridinyl]-2-methylindol-1-yl]-3-fluorobut-2-enyl]azanium is Cc1c(-c2cncc(S(=O)(=O)N(C)C)c2)c2cc(C(=O)O)ccc2n1CC(F)=CC[NH3+].
What is the InChIKey of [4-[5-carboxy-3-[5-(dimethylsulfamoyl)-3-pyridinyl]-2-methylindol-1-yl]-3-fluorobut-2-enyl]azanium?
The InChIKey is OFAYGIARESMFII-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23FN4O4S/c1-13-20(15-8-17(11-24-10-15)31(29,30)25(2)3)18-9-14(21(27)28)4-5-19(18)26(13)12-16(22)6-7-23/h4-6,8-11H,7,12,23H2,1-3H3,(H,27,28)/p+1.
What are the key properties of [4-[5-carboxy-3-[5-(dimethylsulfamoyl)-3-pyridinyl]-2-methylindol-1-yl]-3-fluorobut-2-enyl]azanium?
[4-[5-carboxy-3-[5-(dimethylsulfamoyl)-3-pyridinyl]-2-methylindol-1-yl]-3-fluorobut-2-enyl]azanium has a molecular weight of 447.51 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-carboxy-3-[5-(dimethylsulfamoyl)-3-pyridinyl]-2-methylindol-1-yl]-3-fluorobut-2-enyl]azanium is sourced from PubChem (CID 163832713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).