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

C25H25Cl2N3O4S — CID 59277293

IUPACtert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1-pyridin-4-yl-2,3-dihydroindol-5-yl)amino]acetate
SMILESCC(C)(C)OC(=O)CN(c1ccc2c(c1)CCN2c1ccncc1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C25H25Cl2N3O4S/c1-25(2,3)34-24(31)16-30(35(32,33)22-14-18(26)13-19(27)15-22)21-4-5-23-17(12-21)8-11-29(23)20-6-9-28-10-7-20/h4-7,9-10,12-15H,8,11,16H2,1-3H3
InChIKeyDDPQKHFIDXGUML-UHFFFAOYSA-N
MW534.47 g/mol
LogP5.62
Rot. Bonds6

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

tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1-pyridin-4-yl-2,3-dihydroindol-5-yl)amino]acetate (PubChem CID 59277293) has the molecular formula C25H25Cl2N3O4S and a molecular weight of 534.47 g/mol. Its IUPAC name is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1-pyridin-4-yl-2,3-dihydroindol-5-yl)amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1-pyridin-4-yl-2,3-dihydroindol-5-yl)amino]acetate
PubChem CID59277293
Molecular FormulaC25H25Cl2N3O4S
Molecular Weight534.47 g/mol
Exact Mass533.09
IUPAC Nametert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1-pyridin-4-yl-2,3-dihydroindol-5-yl)amino]acetate
SMILESCC(C)(C)OC(=O)CN(c1ccc2c(c1)CCN2c1ccncc1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C25H25Cl2N3O4S/c1-25(2,3)34-24(31)16-30(35(32,33)22-14-18(26)13-19(27)15-22)21-4-5-23-17(12-21)8-11-29(23)20-6-9-28-10-7-20/h4-7,9-10,12-15H,8,11,16H2,1-3H3
InChIKeyDDPQKHFIDXGUML-UHFFFAOYSA-N
XLogP5.62
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.47
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3,5-dichlorophenyl)sulfonyl-(1-pyridin-4-yl-2,3-dihydroindol-5-yl)amino]acetic acid
CID 59277459
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(1-methylimidazol-2-yl)-2,3-dihydroindol-5-yl]amino]acetate
CID 59277138
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(pyridin-4-ylcarbamoyl)-2,3-dihydroindol-5-yl]amino]acetate
CID 59335034
tert-butyl 3-[6-[5-[(3,5-dichlorophenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,3-dihydroindol-1-yl]pyridazin-3-yl]-2-oxoimidazolidine-1-carboxylate
CID 59277013
tert-butyl 4-[2-[5-[(3,5-dichlorophenyl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]-2,3-dihydroindol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate
CID 59276834
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(1-methylpyrazol-4-yl)indol-5-yl]amino]acetate
CID 59276783
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[5-(pyrrolidine-1-carbonyl)naphthalen-2-yl]amino]acetate
CID 58496869
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(6-pyrimidin-2-ylnaphthalen-2-yl)amino]acetate
CID 58496812
tert-butyl 2-[(3-carbamoyl-1-benzothiophen-5-yl)-(3,5-dichlorophenyl)sulfonylamino]acetate
CID 59334997
[(3,5-dichlorophenyl)sulfonyl-(1-pyrimidin-2-yl-2,3-dihydroindol-5-yl)amino]methylphosphonic acid
CID 25147517
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(4-morpholin-4-yl-2-pyridinyl)indol-5-yl]amino]acetate
CID 59277353
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1-methyl-3H-indol-3-id-6-yl)amino]acetate;iron
CID 145476753

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1-pyridin-4-yl-2,3-dihydroindol-5-yl)amino]acetate?
The IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1-pyridin-4-yl-2,3-dihydroindol-5-yl)amino]acetate (CID 59277293) is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1-pyridin-4-yl-2,3-dihydroindol-5-yl)amino]acetate.
What is the SMILES notation for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1-pyridin-4-yl-2,3-dihydroindol-5-yl)amino]acetate?
The canonical SMILES for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1-pyridin-4-yl-2,3-dihydroindol-5-yl)amino]acetate is CC(C)(C)OC(=O)CN(c1ccc2c(c1)CCN2c1ccncc1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1-pyridin-4-yl-2,3-dihydroindol-5-yl)amino]acetate?
The InChIKey is DDPQKHFIDXGUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N3O4S/c1-25(2,3)34-24(31)16-30(35(32,33)22-14-18(26)13-19(27)15-22)21-4-5-23-17(12-21)8-11-29(23)20-6-9-28-10-7-20/h4-7,9-10,12-15H,8,11,16H2,1-3H3.
What are the key properties of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1-pyridin-4-yl-2,3-dihydroindol-5-yl)amino]acetate?
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1-pyridin-4-yl-2,3-dihydroindol-5-yl)amino]acetate has a molecular weight of 534.47 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-(1-pyridin-4-yl-2,3-dihydroindol-5-yl)amino]acetate is sourced from PubChem (CID 59277293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).