tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(1-methylpyrazol-4-yl)indol-5-yl]amino]acetate

C24H24Cl2N4O4S — CID 59276783

IUPACtert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(1-methylpyrazol-4-yl)indol-5-yl]amino]acetate
SMILESCn1cc(-n2ccc3cc(N(CC(=O)OC(C)(C)C)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc32)cn1
InChIInChI=1S/C24H24Cl2N4O4S/c1-24(2,3)34-23(31)15-30(35(32,33)21-11-17(25)10-18(26)12-21)19-5-6-22-16(9-19)7-8-29(22)20-13-27-28(4)14-20/h5-14H,15H2,1-4H3
InChIKeyACKOHQTWJFYGPI-UHFFFAOYSA-N
MW535.45 g/mol
LogP5.21
Rot. Bonds6

About tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(1-methylpyrazol-4-yl)indol-5-yl]amino]acetate

tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(1-methylpyrazol-4-yl)indol-5-yl]amino]acetate (PubChem CID 59276783) has the molecular formula C24H24Cl2N4O4S and a molecular weight of 535.45 g/mol. Its IUPAC name is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(1-methylpyrazol-4-yl)indol-5-yl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(1-methylpyrazol-4-yl)indol-5-yl]amino]acetate
PubChem CID59276783
Molecular FormulaC24H24Cl2N4O4S
Molecular Weight535.45 g/mol
Exact Mass534.09
IUPAC Nametert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(1-methylpyrazol-4-yl)indol-5-yl]amino]acetate
SMILESCn1cc(-n2ccc3cc(N(CC(=O)OC(C)(C)C)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc32)cn1
InChIInChI=1S/C24H24Cl2N4O4S/c1-24(2,3)34-23(31)15-30(35(32,33)21-11-17(25)10-18(26)12-21)19-5-6-22-16(9-19)7-8-29(22)20-13-27-28(4)14-20/h5-14H,15H2,1-4H3
InChIKeyACKOHQTWJFYGPI-UHFFFAOYSA-N
XLogP5.21
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.45
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(1-methylpyrazol-4-yl)indol-5-yl]amino]acetate?
The IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(1-methylpyrazol-4-yl)indol-5-yl]amino]acetate (CID 59276783) is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(1-methylpyrazol-4-yl)indol-5-yl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(1-methylpyrazol-4-yl)indol-5-yl]amino]acetate?
The canonical SMILES for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(1-methylpyrazol-4-yl)indol-5-yl]amino]acetate is Cn1cc(-n2ccc3cc(N(CC(=O)OC(C)(C)C)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc32)cn1.
What is the InChIKey of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(1-methylpyrazol-4-yl)indol-5-yl]amino]acetate?
The InChIKey is ACKOHQTWJFYGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N4O4S/c1-24(2,3)34-23(31)15-30(35(32,33)21-11-17(25)10-18(26)12-21)19-5-6-22-16(9-19)7-8-29(22)20-13-27-28(4)14-20/h5-14H,15H2,1-4H3.
What are the key properties of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(1-methylpyrazol-4-yl)indol-5-yl]amino]acetate?
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(1-methylpyrazol-4-yl)indol-5-yl]amino]acetate has a molecular weight of 535.45 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(1-methylpyrazol-4-yl)indol-5-yl]amino]acetate is sourced from PubChem (CID 59276783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).