tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[1-[5-(methylcarbamoyl)pyrazin-2-yl]indol-5-yl]amino]acetate

C26H25Cl2N5O3S — CID 89080201

IUPACtert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[1-[5-(methylcarbamoyl)pyrazin-2-yl]indol-5-yl]amino]acetate
SMILESCNC(=O)c1cnc(-n2ccc3cc(N(CC(=O)OC(C)(C)C)Sc4cc(Cl)cc(Cl)c4)ccc32)cn1
InChIInChI=1S/C26H25Cl2N5O3S/c1-26(2,3)36-24(34)15-33(37-20-11-17(27)10-18(28)12-20)19-5-6-22-16(9-19)7-8-32(22)23-14-30-21(13-31-23)25(35)29-4/h5-14H,15H2,1-4H3,(H,29,35)
InChIKeyYPWWMYWJOCNSAP-UHFFFAOYSA-N
MW558.49 g/mol
LogP5.94
Rot. Bonds7

About tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[1-[5-(methylcarbamoyl)pyrazin-2-yl]indol-5-yl]amino]acetate

tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[1-[5-(methylcarbamoyl)pyrazin-2-yl]indol-5-yl]amino]acetate (PubChem CID 89080201) has the molecular formula C26H25Cl2N5O3S and a molecular weight of 558.49 g/mol. Its IUPAC name is tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[1-[5-(methylcarbamoyl)pyrazin-2-yl]indol-5-yl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[1-[5-(methylcarbamoyl)pyrazin-2-yl]indol-5-yl]amino]acetate
PubChem CID89080201
Molecular FormulaC26H25Cl2N5O3S
Molecular Weight558.49 g/mol
Exact Mass557.11
IUPAC Nametert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[1-[5-(methylcarbamoyl)pyrazin-2-yl]indol-5-yl]amino]acetate
SMILESCNC(=O)c1cnc(-n2ccc3cc(N(CC(=O)OC(C)(C)C)Sc4cc(Cl)cc(Cl)c4)ccc32)cn1
InChIInChI=1S/C26H25Cl2N5O3S/c1-26(2,3)36-24(34)15-33(37-20-11-17(27)10-18(28)12-20)19-5-6-22-16(9-19)7-8-32(22)23-14-30-21(13-31-23)25(35)29-4/h5-14H,15H2,1-4H3,(H,29,35)
InChIKeyYPWWMYWJOCNSAP-UHFFFAOYSA-N
XLogP5.94
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.49
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[1-[5-(methylcarbamoyl)pyrazin-2-yl]indol-5-yl]amino]acetate?
The IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[1-[5-(methylcarbamoyl)pyrazin-2-yl]indol-5-yl]amino]acetate (CID 89080201) is tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[1-[5-(methylcarbamoyl)pyrazin-2-yl]indol-5-yl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[1-[5-(methylcarbamoyl)pyrazin-2-yl]indol-5-yl]amino]acetate?
The canonical SMILES for tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[1-[5-(methylcarbamoyl)pyrazin-2-yl]indol-5-yl]amino]acetate is CNC(=O)c1cnc(-n2ccc3cc(N(CC(=O)OC(C)(C)C)Sc4cc(Cl)cc(Cl)c4)ccc32)cn1.
What is the InChIKey of tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[1-[5-(methylcarbamoyl)pyrazin-2-yl]indol-5-yl]amino]acetate?
The InChIKey is YPWWMYWJOCNSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N5O3S/c1-26(2,3)36-24(34)15-33(37-20-11-17(27)10-18(28)12-20)19-5-6-22-16(9-19)7-8-32(22)23-14-30-21(13-31-23)25(35)29-4/h5-14H,15H2,1-4H3,(H,29,35).
What are the key properties of tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[1-[5-(methylcarbamoyl)pyrazin-2-yl]indol-5-yl]amino]acetate?
tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[1-[5-(methylcarbamoyl)pyrazin-2-yl]indol-5-yl]amino]acetate has a molecular weight of 558.49 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3,5-dichlorophenyl)sulfanyl-[1-[5-(methylcarbamoyl)pyrazin-2-yl]indol-5-yl]amino]acetate is sourced from PubChem (CID 89080201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).