tert-butyl N-[3-(4-chlorophenyl)sulfanyl-2-oxo-1-propylindol-3-yl]carbamate

C22H25ClN2O3S — CID 146166823

IUPACtert-butyl N-[3-(4-chlorophenyl)sulfanyl-2-oxo-1-propylindol-3-yl]carbamate
SMILESCCCN1C(=O)C(NC(=O)OC(C)(C)C)(Sc2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C22H25ClN2O3S/c1-5-14-25-18-9-7-6-8-17(18)22(19(25)26,24-20(27)28-21(2,3)4)29-16-12-10-15(23)11-13-16/h6-13H,5,14H2,1-4H3,(H,24,27)
InChIKeySJYAWZXUHVGQOD-UHFFFAOYSA-N
MW432.97 g/mol
LogP5.57
Rot. Bonds5

About tert-butyl N-[3-(4-chlorophenyl)sulfanyl-2-oxo-1-propylindol-3-yl]carbamate

tert-butyl N-[3-(4-chlorophenyl)sulfanyl-2-oxo-1-propylindol-3-yl]carbamate (PubChem CID 146166823) has the molecular formula C22H25ClN2O3S and a molecular weight of 432.97 g/mol. Its IUPAC name is tert-butyl N-[3-(4-chlorophenyl)sulfanyl-2-oxo-1-propylindol-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-chlorophenyl)sulfanyl-2-oxo-1-propylindol-3-yl]carbamate
PubChem CID146166823
Molecular FormulaC22H25ClN2O3S
Molecular Weight432.97 g/mol
Exact Mass432.13
IUPAC Nametert-butyl N-[3-(4-chlorophenyl)sulfanyl-2-oxo-1-propylindol-3-yl]carbamate
SMILESCCCN1C(=O)C(NC(=O)OC(C)(C)C)(Sc2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C22H25ClN2O3S/c1-5-14-25-18-9-7-6-8-17(18)22(19(25)26,24-20(27)28-21(2,3)4)29-16-12-10-15(23)11-13-16/h6-13H,5,14H2,1-4H3,(H,24,27)
InChIKeySJYAWZXUHVGQOD-UHFFFAOYSA-N
XLogP5.57
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.97
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-(4-methylphenyl)sulfanyl-2-oxo-1-propylindol-3-yl]carbamate
CID 146166817
tert-butyl N-[1-methyl-3-(nitromethyl)-2-oxoindol-3-yl]carbamate
CID 135027360
tert-butyl N-[(3R)-1-methyl-2-oxo-3-prop-2-enoxyindol-3-yl]carbamate
CID 102106113
tert-butyl N-[(3S)-3-(2,5-dioxo-1-phenylpyrrol-3-yl)-1-ethyl-2-oxoindol-3-yl]carbamate
CID 139191989
tert-butyl N-(1-benzyl-2-oxo-3-prop-2-enylindol-3-yl)carbamate
CID 102198631
tert-butyl N-[1-benzyl-3-(3-ethyl-2-oxo-1-benzofuran-3-yl)-2-oxoindol-3-yl]carbamate
CID 132560059
tert-butyl (3R)-3-(4-chlorophenyl)sulfanyl-3-(3,5-dimethylphenyl)-2-oxoindole-1-carboxylate
CID 102488073
3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one
CID 2977337
tert-butyl N-(5-chloro-3-cyano-1-methyl-2-oxoindol-3-yl)carbamate
CID 102430954
tert-butyl (3R)-3-(butylamino)-2-oxo-3-phenylindole-1-carboxylate
CID 122496564
tert-butyl N-[(3S)-1-benzyl-5-bromo-3-hydroperoxy-2-oxoindol-3-yl]carbamate
CID 132821898
tert-butyl N-[4-(4,4-diethyl-2-oxo-3,1-benzoxazin-1-yl)-2-methylbutan-2-yl]carbamate
CID 86651609

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-chlorophenyl)sulfanyl-2-oxo-1-propylindol-3-yl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-chlorophenyl)sulfanyl-2-oxo-1-propylindol-3-yl]carbamate (CID 146166823) is tert-butyl N-[3-(4-chlorophenyl)sulfanyl-2-oxo-1-propylindol-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-chlorophenyl)sulfanyl-2-oxo-1-propylindol-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-chlorophenyl)sulfanyl-2-oxo-1-propylindol-3-yl]carbamate is CCCN1C(=O)C(NC(=O)OC(C)(C)C)(Sc2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of tert-butyl N-[3-(4-chlorophenyl)sulfanyl-2-oxo-1-propylindol-3-yl]carbamate?
The InChIKey is SJYAWZXUHVGQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O3S/c1-5-14-25-18-9-7-6-8-17(18)22(19(25)26,24-20(27)28-21(2,3)4)29-16-12-10-15(23)11-13-16/h6-13H,5,14H2,1-4H3,(H,24,27).
What are the key properties of tert-butyl N-[3-(4-chlorophenyl)sulfanyl-2-oxo-1-propylindol-3-yl]carbamate?
tert-butyl N-[3-(4-chlorophenyl)sulfanyl-2-oxo-1-propylindol-3-yl]carbamate has a molecular weight of 432.97 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-chlorophenyl)sulfanyl-2-oxo-1-propylindol-3-yl]carbamate is sourced from PubChem (CID 146166823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).