butyl-[2-[5-(6-methoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]carbamic acid

C21H28N4O5S — CID 66858905

IUPACbutyl-[2-[5-(6-methoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]carbamic acid
SMILESCCCCN(C(=O)O)S(=O)(=O)CCc1c(C)nn(C)c1-n1ccc2ccc(OC)cc21
InChIInChI=1S/C21H28N4O5S/c1-5-6-11-25(21(26)27)31(28,29)13-10-18-15(2)22-23(3)20(18)24-12-9-16-7-8-17(30-4)14-19(16)24/h7-9,12,14H,5-6,10-11,13H2,1-4H3,(H,26,27)
InChIKeyZICPCVYOAPDXBW-UHFFFAOYSA-N
MW448.55 g/mol
LogP3.33
Rot. Bonds9

About butyl-[2-[5-(6-methoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]carbamic acid

butyl-[2-[5-(6-methoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]carbamic acid (PubChem CID 66858905) has the molecular formula C21H28N4O5S and a molecular weight of 448.55 g/mol. Its IUPAC name is butyl-[2-[5-(6-methoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]carbamic acid.

Molecular Properties

Compound Namebutyl-[2-[5-(6-methoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]carbamic acid
PubChem CID66858905
Molecular FormulaC21H28N4O5S
Molecular Weight448.55 g/mol
Exact Mass448.18
IUPAC Namebutyl-[2-[5-(6-methoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]carbamic acid
SMILESCCCCN(C(=O)O)S(=O)(=O)CCc1c(C)nn(C)c1-n1ccc2ccc(OC)cc21
InChIInChI=1S/C21H28N4O5S/c1-5-6-11-25(21(26)27)31(28,29)13-10-18-15(2)22-23(3)20(18)24-12-9-16-7-8-17(30-4)14-19(16)24/h7-9,12,14H,5-6,10-11,13H2,1-4H3,(H,26,27)
InChIKeyZICPCVYOAPDXBW-UHFFFAOYSA-N
XLogP3.33
TPSA106.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-Methoxy-1-[1-[6-(1-methylpyrazol-4-yl)pyridazin-3-yl]piperidin-4-yl]indole
CID 121224994
US10954240, Example 37
CID 118930227
N-(6-methoxy-1-methylindazol-7-yl)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-sulfonamide
CID 177051952
(3R)-N-(6-methoxy-1-methylindazol-7-yl)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-sulfonamide
CID 177051964
ethyl (2E)-3-{1,3-dimethyl-5-[6-(2-oxopropoxy)-1H-indol-1-yl]-1H-pyrazol-4-yl}acrylate
CID 66858645
(2E)-2-[[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]methylidene]butanoic acid
CID 66858646
2-[[1,3-Dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]methylidene]butanoic acid
CID 66858647
(E)-N-(butylsulfamoyl)-3-[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]prop-2-enamide
CID 66858650
N-(butylsulfamoyl)-3-[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]prop-2-enamide
CID 66858653
ethyl (E)-3-[5-[6-(cyclopropylmethoxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]prop-2-enoate
CID 66858847
(2E)-2-[[5-[6-(cyclopropylmethoxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid
CID 66858848
2-[[5-[6-(Cyclopropylmethoxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid
CID 66858849

Frequently Asked Questions

What is the IUPAC name of butyl-[2-[5-(6-methoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]carbamic acid?
The IUPAC name of butyl-[2-[5-(6-methoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]carbamic acid (CID 66858905) is butyl-[2-[5-(6-methoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]carbamic acid.
What is the SMILES notation for butyl-[2-[5-(6-methoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]carbamic acid?
The canonical SMILES for butyl-[2-[5-(6-methoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]carbamic acid is CCCCN(C(=O)O)S(=O)(=O)CCc1c(C)nn(C)c1-n1ccc2ccc(OC)cc21.
What is the InChIKey of butyl-[2-[5-(6-methoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]carbamic acid?
The InChIKey is ZICPCVYOAPDXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5S/c1-5-6-11-25(21(26)27)31(28,29)13-10-18-15(2)22-23(3)20(18)24-12-9-16-7-8-17(30-4)14-19(16)24/h7-9,12,14H,5-6,10-11,13H2,1-4H3,(H,26,27).
What are the key properties of butyl-[2-[5-(6-methoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]carbamic acid?
butyl-[2-[5-(6-methoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]carbamic acid has a molecular weight of 448.55 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[2-[5-(6-methoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]carbamic acid is sourced from PubChem (CID 66858905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).