tert-butyl 3,5-dichloro-2-(3-oxo-3-prop-2-enoxypropyl)sulfonylindole-1-carboxylate

C19H21Cl2NO6S — CID 23084091

IUPACtert-butyl 3,5-dichloro-2-(3-oxo-3-prop-2-enoxypropyl)sulfonylindole-1-carboxylate
SMILESC=CCOC(=O)CCS(=O)(=O)c1c(Cl)c2cc(Cl)ccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C19H21Cl2NO6S/c1-5-9-27-15(23)8-10-29(25,26)17-16(21)13-11-12(20)6-7-14(13)22(17)18(24)28-19(2,3)4/h5-7,11H,1,8-10H2,2-4H3
InChIKeyUEGYYGSGUPTZBA-UHFFFAOYSA-N
MW462.35 g/mol
LogP4.62
Rot. Bonds6

About tert-butyl 3,5-dichloro-2-(3-oxo-3-prop-2-enoxypropyl)sulfonylindole-1-carboxylate

tert-butyl 3,5-dichloro-2-(3-oxo-3-prop-2-enoxypropyl)sulfonylindole-1-carboxylate (PubChem CID 23084091) has the molecular formula C19H21Cl2NO6S and a molecular weight of 462.35 g/mol. Its IUPAC name is tert-butyl 3,5-dichloro-2-(3-oxo-3-prop-2-enoxypropyl)sulfonylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,5-dichloro-2-(3-oxo-3-prop-2-enoxypropyl)sulfonylindole-1-carboxylate
PubChem CID23084091
Molecular FormulaC19H21Cl2NO6S
Molecular Weight462.35 g/mol
Exact Mass461.05
IUPAC Nametert-butyl 3,5-dichloro-2-(3-oxo-3-prop-2-enoxypropyl)sulfonylindole-1-carboxylate
SMILESC=CCOC(=O)CCS(=O)(=O)c1c(Cl)c2cc(Cl)ccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C19H21Cl2NO6S/c1-5-9-27-15(23)8-10-29(25,26)17-16(21)13-11-12(20)6-7-14(13)22(17)18(24)28-19(2,3)4/h5-7,11H,1,8-10H2,2-4H3
InChIKeyUEGYYGSGUPTZBA-UHFFFAOYSA-N
XLogP4.62
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.35
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 5-chloro-3-(hydroxymethyl)indole-1-carboxylate
CID 101043387
tert-butyl 2,3-dichloroindole-1-carboxylate
CID 122227437
tert-butyl 2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-enoxycarbonyloxyindol-3-yl]indole-1-carboxylate
CID 134947943
5-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid
CID 53403123
tert-butyl 2-bromo-5-chlorobenzimidazole-1-carboxylate
CID 155599148
tert-butyl 2-(5-chloro-3-iodoindazol-1-yl)acetate
CID 129217032
tert-butyl 2,7-diformylcarbazole-9-carboxylate
CID 10829746
[4,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
CID 131364457
tert-butyl 3-ethenyl-5-(hydroxymethyl)-2-[(Z)-prop-1-enyl]indole-1-carboxylate
CID 144701085
6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid
CID 129268980
tert-butyl (3R,4R)-4-(3,6-dichlorocarbazol-9-yl)-3-hydroxypiperidine-1-carboxylate
CID 90279960
tert-butyl 5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-1-carboxylate
CID 170561081

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,5-dichloro-2-(3-oxo-3-prop-2-enoxypropyl)sulfonylindole-1-carboxylate?
The IUPAC name of tert-butyl 3,5-dichloro-2-(3-oxo-3-prop-2-enoxypropyl)sulfonylindole-1-carboxylate (CID 23084091) is tert-butyl 3,5-dichloro-2-(3-oxo-3-prop-2-enoxypropyl)sulfonylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3,5-dichloro-2-(3-oxo-3-prop-2-enoxypropyl)sulfonylindole-1-carboxylate?
The canonical SMILES for tert-butyl 3,5-dichloro-2-(3-oxo-3-prop-2-enoxypropyl)sulfonylindole-1-carboxylate is C=CCOC(=O)CCS(=O)(=O)c1c(Cl)c2cc(Cl)ccc2n1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3,5-dichloro-2-(3-oxo-3-prop-2-enoxypropyl)sulfonylindole-1-carboxylate?
The InChIKey is UEGYYGSGUPTZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2NO6S/c1-5-9-27-15(23)8-10-29(25,26)17-16(21)13-11-12(20)6-7-14(13)22(17)18(24)28-19(2,3)4/h5-7,11H,1,8-10H2,2-4H3.
What are the key properties of tert-butyl 3,5-dichloro-2-(3-oxo-3-prop-2-enoxypropyl)sulfonylindole-1-carboxylate?
tert-butyl 3,5-dichloro-2-(3-oxo-3-prop-2-enoxypropyl)sulfonylindole-1-carboxylate has a molecular weight of 462.35 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,5-dichloro-2-(3-oxo-3-prop-2-enoxypropyl)sulfonylindole-1-carboxylate is sourced from PubChem (CID 23084091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).