tert-butyl 2-[4-[[4-chloro-2-(pyridine-4-carbonyl)phenyl]sulfamoyl]phenyl]indole-1-carboxylate

C31H26ClN3O5S — CID 59788590

IUPACtert-butyl 2-[4-[[4-chloro-2-(pyridine-4-carbonyl)phenyl]sulfamoyl]phenyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C(=O)c3ccncc3)cc2)cc2ccccc21
InChIInChI=1S/C31H26ClN3O5S/c1-31(2,3)40-30(37)35-27-7-5-4-6-22(27)18-28(35)20-8-11-24(12-9-20)41(38,39)34-26-13-10-23(32)19-25(26)29(36)21-14-16-33-17-15-21/h4-19,34H,1-3H3
InChIKeyUTPDYJUBTDFAOK-UHFFFAOYSA-N
MW588.09 g/mol
LogP7.17
Rot. Bonds6

About tert-butyl 2-[4-[[4-chloro-2-(pyridine-4-carbonyl)phenyl]sulfamoyl]phenyl]indole-1-carboxylate

tert-butyl 2-[4-[[4-chloro-2-(pyridine-4-carbonyl)phenyl]sulfamoyl]phenyl]indole-1-carboxylate (PubChem CID 59788590) has the molecular formula C31H26ClN3O5S and a molecular weight of 588.09 g/mol. Its IUPAC name is tert-butyl 2-[4-[[4-chloro-2-(pyridine-4-carbonyl)phenyl]sulfamoyl]phenyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[4-chloro-2-(pyridine-4-carbonyl)phenyl]sulfamoyl]phenyl]indole-1-carboxylate
PubChem CID59788590
Molecular FormulaC31H26ClN3O5S
Molecular Weight588.09 g/mol
Exact Mass587.13
IUPAC Nametert-butyl 2-[4-[[4-chloro-2-(pyridine-4-carbonyl)phenyl]sulfamoyl]phenyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C(=O)c3ccncc3)cc2)cc2ccccc21
InChIInChI=1S/C31H26ClN3O5S/c1-31(2,3)40-30(37)35-27-7-5-4-6-22(27)18-28(35)20-8-11-24(12-9-20)41(38,39)34-26-13-10-23(32)19-25(26)29(36)21-14-16-33-17-15-21/h4-19,34H,1-3H3
InChIKeyUTPDYJUBTDFAOK-UHFFFAOYSA-N
XLogP7.17
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.09
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[4-chloro-2-(pyridine-4-carbonyl)phenyl]sulfamoyl]phenyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-[[4-chloro-2-(pyridine-4-carbonyl)phenyl]sulfamoyl]phenyl]indole-1-carboxylate (CID 59788590) is tert-butyl 2-[4-[[4-chloro-2-(pyridine-4-carbonyl)phenyl]sulfamoyl]phenyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-[[4-chloro-2-(pyridine-4-carbonyl)phenyl]sulfamoyl]phenyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-[[4-chloro-2-(pyridine-4-carbonyl)phenyl]sulfamoyl]phenyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3C(=O)c3ccncc3)cc2)cc2ccccc21.
What is the InChIKey of tert-butyl 2-[4-[[4-chloro-2-(pyridine-4-carbonyl)phenyl]sulfamoyl]phenyl]indole-1-carboxylate?
The InChIKey is UTPDYJUBTDFAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClN3O5S/c1-31(2,3)40-30(37)35-27-7-5-4-6-22(27)18-28(35)20-8-11-24(12-9-20)41(38,39)34-26-13-10-23(32)19-25(26)29(36)21-14-16-33-17-15-21/h4-19,34H,1-3H3.
What are the key properties of tert-butyl 2-[4-[[4-chloro-2-(pyridine-4-carbonyl)phenyl]sulfamoyl]phenyl]indole-1-carboxylate?
tert-butyl 2-[4-[[4-chloro-2-(pyridine-4-carbonyl)phenyl]sulfamoyl]phenyl]indole-1-carboxylate has a molecular weight of 588.09 g/mol, XLogP of 7.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[4-chloro-2-(pyridine-4-carbonyl)phenyl]sulfamoyl]phenyl]indole-1-carboxylate is sourced from PubChem (CID 59788590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).