2-methylpropyl 2-hydroxy-3-[(4-sulfamoylphenyl)iminomethyl]-1H-indole-5-carboxylate

C20H21N3O5S — CID 135421141

IUPAC2-methylpropyl 2-hydroxy-3-[(4-sulfamoylphenyl)iminomethyl]-1H-indole-5-carboxylate
SMILESCC(C)COC(=O)c1ccc2[nH]c(O)c(/C=N/c3ccc(S(N)(=O)=O)cc3)c2c1
InChIInChI=1S/C20H21N3O5S/c1-12(2)11-28-20(25)13-3-8-18-16(9-13)17(19(24)23-18)10-22-14-4-6-15(7-5-14)29(21,26)27/h3-10,12,23-24H,11H2,1-2H3,(H2,21,26,27)/b22-10+
InChIKeyGULJQUMNCSFQCO-LSHDLFTRSA-N
MW415.47 g/mol
LogP3.08
Rot. Bonds6

About 2-methylpropyl 2-hydroxy-3-[(4-sulfamoylphenyl)iminomethyl]-1H-indole-5-carboxylate

2-methylpropyl 2-hydroxy-3-[(4-sulfamoylphenyl)iminomethyl]-1H-indole-5-carboxylate (PubChem CID 135421141) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is 2-methylpropyl 2-hydroxy-3-[(4-sulfamoylphenyl)iminomethyl]-1H-indole-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 2-hydroxy-3-[(4-sulfamoylphenyl)iminomethyl]-1H-indole-5-carboxylate
PubChem CID135421141
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Name2-methylpropyl 2-hydroxy-3-[(4-sulfamoylphenyl)iminomethyl]-1H-indole-5-carboxylate
SMILESCC(C)COC(=O)c1ccc2[nH]c(O)c(/C=N/c3ccc(S(N)(=O)=O)cc3)c2c1
InChIInChI=1S/C20H21N3O5S/c1-12(2)11-28-20(25)13-3-8-18-16(9-13)17(19(24)23-18)10-22-14-4-6-15(7-5-14)29(21,26)27/h3-10,12,23-24H,11H2,1-2H3,(H2,21,26,27)/b22-10+
InChIKeyGULJQUMNCSFQCO-LSHDLFTRSA-N
XLogP3.08
TPSA134.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-hydroxy-3-[(4-sulfamoylphenyl)iminomethyl]-1H-indole-5-carboxylate?
The IUPAC name of 2-methylpropyl 2-hydroxy-3-[(4-sulfamoylphenyl)iminomethyl]-1H-indole-5-carboxylate (CID 135421141) is 2-methylpropyl 2-hydroxy-3-[(4-sulfamoylphenyl)iminomethyl]-1H-indole-5-carboxylate.
What is the SMILES notation for 2-methylpropyl 2-hydroxy-3-[(4-sulfamoylphenyl)iminomethyl]-1H-indole-5-carboxylate?
The canonical SMILES for 2-methylpropyl 2-hydroxy-3-[(4-sulfamoylphenyl)iminomethyl]-1H-indole-5-carboxylate is CC(C)COC(=O)c1ccc2[nH]c(O)c(/C=N/c3ccc(S(N)(=O)=O)cc3)c2c1.
What is the InChIKey of 2-methylpropyl 2-hydroxy-3-[(4-sulfamoylphenyl)iminomethyl]-1H-indole-5-carboxylate?
The InChIKey is GULJQUMNCSFQCO-LSHDLFTRSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-12(2)11-28-20(25)13-3-8-18-16(9-13)17(19(24)23-18)10-22-14-4-6-15(7-5-14)29(21,26)27/h3-10,12,23-24H,11H2,1-2H3,(H2,21,26,27)/b22-10+.
What are the key properties of 2-methylpropyl 2-hydroxy-3-[(4-sulfamoylphenyl)iminomethyl]-1H-indole-5-carboxylate?
2-methylpropyl 2-hydroxy-3-[(4-sulfamoylphenyl)iminomethyl]-1H-indole-5-carboxylate has a molecular weight of 415.47 g/mol, XLogP of 3.08, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-hydroxy-3-[(4-sulfamoylphenyl)iminomethyl]-1H-indole-5-carboxylate is sourced from PubChem (CID 135421141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).