5-bromo-3-(1-ethoxycarbonylpiperidin-4-yl)oxysulfonylindole-1-carboxylic acid

C17H19BrN2O7S — CID 174354680

IUPAC5-bromo-3-(1-ethoxycarbonylpiperidin-4-yl)oxysulfonylindole-1-carboxylic acid
SMILESCCOC(=O)N1CCC(OS(=O)(=O)c2cn(C(=O)O)c3ccc(Br)cc23)CC1
InChIInChI=1S/C17H19BrN2O7S/c1-2-26-17(23)19-7-5-12(6-8-19)27-28(24,25)15-10-20(16(21)22)14-4-3-11(18)9-13(14)15/h3-4,9-10,12H,2,5-8H2,1H3,(H,21,22)
InChIKeyTXAZTFQMHGDSCB-UHFFFAOYSA-N
MW475.32 g/mol
LogP3.26
Rot. Bonds4

About 5-bromo-3-(1-ethoxycarbonylpiperidin-4-yl)oxysulfonylindole-1-carboxylic acid

5-bromo-3-(1-ethoxycarbonylpiperidin-4-yl)oxysulfonylindole-1-carboxylic acid (PubChem CID 174354680) has the molecular formula C17H19BrN2O7S and a molecular weight of 475.32 g/mol. Its IUPAC name is 5-bromo-3-(1-ethoxycarbonylpiperidin-4-yl)oxysulfonylindole-1-carboxylic acid.

Molecular Properties

Compound Name5-bromo-3-(1-ethoxycarbonylpiperidin-4-yl)oxysulfonylindole-1-carboxylic acid
PubChem CID174354680
Molecular FormulaC17H19BrN2O7S
Molecular Weight475.32 g/mol
Exact Mass474.01
IUPAC Name5-bromo-3-(1-ethoxycarbonylpiperidin-4-yl)oxysulfonylindole-1-carboxylic acid
SMILESCCOC(=O)N1CCC(OS(=O)(=O)c2cn(C(=O)O)c3ccc(Br)cc23)CC1
InChIInChI=1S/C17H19BrN2O7S/c1-2-26-17(23)19-7-5-12(6-8-19)27-28(24,25)15-10-20(16(21)22)14-4-3-11(18)9-13(14)15/h3-4,9-10,12H,2,5-8H2,1H3,(H,21,22)
InChIKeyTXAZTFQMHGDSCB-UHFFFAOYSA-N
XLogP3.26
TPSA115.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.32
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(4-bromophenoxy)piperidine-1-carboxylate
CID 84608470
benzyl 4-(2-methylphenyl)sulfonyloxypiperidine-1-carboxylate
CID 175398189
ethyl 4-(2,4-dibromoanilino)piperidine-1-carboxylate
CID 43780824
ethyl 4-[(4-bromophenyl)sulfonylamino]piperidine-1-carboxylate
CID 26945526
ethyl 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)methylideneamino]piperidine-1-carboxylate
CID 137006272
ethyl 4-(3-bromoanilino)piperidine-1-carboxylate
CID 43762800
ethyl 5-bromo-3-[4-(5-bromo-1-ethoxycarbonylindol-3-yl)-1,2,5-oxadiazol-3-yl]indole-1-carboxylate
CID 155806234
ethyl 4-(5-bromo-2-cyanoanilino)piperidine-1-carboxylate
CID 114901382
ethyl 4-methylsulfonyloxypiperidine-1-carboxylate;ethyl 4-[4-(trifluoromethoxy)phenoxy]piperidine-1-carboxylate
CID 87554936
ethyl 4-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]piperidine-1-carboxylate
CID 109003675
ethyl 4-benzylpiperidine-1-carboxylate
CID 3561633
ethyl 4-[1-(2-amino-5-bromobenzoyl)piperidin-4-yl]-1,4-diazepane-1-carboxylate
CID 171665879

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(1-ethoxycarbonylpiperidin-4-yl)oxysulfonylindole-1-carboxylic acid?
The IUPAC name of 5-bromo-3-(1-ethoxycarbonylpiperidin-4-yl)oxysulfonylindole-1-carboxylic acid (CID 174354680) is 5-bromo-3-(1-ethoxycarbonylpiperidin-4-yl)oxysulfonylindole-1-carboxylic acid.
What is the SMILES notation for 5-bromo-3-(1-ethoxycarbonylpiperidin-4-yl)oxysulfonylindole-1-carboxylic acid?
The canonical SMILES for 5-bromo-3-(1-ethoxycarbonylpiperidin-4-yl)oxysulfonylindole-1-carboxylic acid is CCOC(=O)N1CCC(OS(=O)(=O)c2cn(C(=O)O)c3ccc(Br)cc23)CC1.
What is the InChIKey of 5-bromo-3-(1-ethoxycarbonylpiperidin-4-yl)oxysulfonylindole-1-carboxylic acid?
The InChIKey is TXAZTFQMHGDSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O7S/c1-2-26-17(23)19-7-5-12(6-8-19)27-28(24,25)15-10-20(16(21)22)14-4-3-11(18)9-13(14)15/h3-4,9-10,12H,2,5-8H2,1H3,(H,21,22).
What are the key properties of 5-bromo-3-(1-ethoxycarbonylpiperidin-4-yl)oxysulfonylindole-1-carboxylic acid?
5-bromo-3-(1-ethoxycarbonylpiperidin-4-yl)oxysulfonylindole-1-carboxylic acid has a molecular weight of 475.32 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(1-ethoxycarbonylpiperidin-4-yl)oxysulfonylindole-1-carboxylic acid is sourced from PubChem (CID 174354680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).