(S)-N-[(3S)-4-bromo-1-methyl-2-oxo-3-prop-2-enylindol-3-yl]-2-methylpropane-2-sulfinamide

C16H21BrN2O2S — CID 164683034

IUPAC(S)-N-[(3S)-4-bromo-1-methyl-2-oxo-3-prop-2-enylindol-3-yl]-2-methylpropane-2-sulfinamide
SMILESC=CC[C@@]1(N[S@@](=O)C(C)(C)C)C(=O)N(C)c2cccc(Br)c21
InChIInChI=1S/C16H21BrN2O2S/c1-6-10-16(18-22(21)15(2,3)4)13-11(17)8-7-9-12(13)19(5)14(16)20/h6-9,18H,1,10H2,2-5H3/t16-,22-/m0/s1
InChIKeyWLLRQIDVYIXHMO-AOMKIAJQSA-N
MW385.33 g/mol
LogP3.25
Rot. Bonds4

About (S)-N-[(3S)-4-bromo-1-methyl-2-oxo-3-prop-2-enylindol-3-yl]-2-methylpropane-2-sulfinamide

(S)-N-[(3S)-4-bromo-1-methyl-2-oxo-3-prop-2-enylindol-3-yl]-2-methylpropane-2-sulfinamide (PubChem CID 164683034) has the molecular formula C16H21BrN2O2S and a molecular weight of 385.33 g/mol. Its IUPAC name is (S)-N-[(3S)-4-bromo-1-methyl-2-oxo-3-prop-2-enylindol-3-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(3S)-4-bromo-1-methyl-2-oxo-3-prop-2-enylindol-3-yl]-2-methylpropane-2-sulfinamide
PubChem CID164683034
Molecular FormulaC16H21BrN2O2S
Molecular Weight385.33 g/mol
Exact Mass384.05
IUPAC Name(S)-N-[(3S)-4-bromo-1-methyl-2-oxo-3-prop-2-enylindol-3-yl]-2-methylpropane-2-sulfinamide
SMILESC=CC[C@@]1(N[S@@](=O)C(C)(C)C)C(=O)N(C)c2cccc(Br)c21
InChIInChI=1S/C16H21BrN2O2S/c1-6-10-16(18-22(21)15(2,3)4)13-11(17)8-7-9-12(13)19(5)14(16)20/h6-9,18H,1,10H2,2-5H3/t16-,22-/m0/s1
InChIKeyWLLRQIDVYIXHMO-AOMKIAJQSA-N
XLogP3.25
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.33
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (S)-N-[(3S)-4-bromo-1-methyl-2-oxo-3-prop-2-enylindol-3-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(3S)-4-bromo-1-methyl-2-oxo-3-prop-2-enylindol-3-yl]-2-methylpropane-2-sulfinamide (CID 164683034) is (S)-N-[(3S)-4-bromo-1-methyl-2-oxo-3-prop-2-enylindol-3-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(3S)-4-bromo-1-methyl-2-oxo-3-prop-2-enylindol-3-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(3S)-4-bromo-1-methyl-2-oxo-3-prop-2-enylindol-3-yl]-2-methylpropane-2-sulfinamide is C=CC[C@@]1(N[S@@](=O)C(C)(C)C)C(=O)N(C)c2cccc(Br)c21.
What is the InChIKey of (S)-N-[(3S)-4-bromo-1-methyl-2-oxo-3-prop-2-enylindol-3-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is WLLRQIDVYIXHMO-AOMKIAJQSA-N. The full InChI is InChI=1S/C16H21BrN2O2S/c1-6-10-16(18-22(21)15(2,3)4)13-11(17)8-7-9-12(13)19(5)14(16)20/h6-9,18H,1,10H2,2-5H3/t16-,22-/m0/s1.
What are the key properties of (S)-N-[(3S)-4-bromo-1-methyl-2-oxo-3-prop-2-enylindol-3-yl]-2-methylpropane-2-sulfinamide?
(S)-N-[(3S)-4-bromo-1-methyl-2-oxo-3-prop-2-enylindol-3-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 385.33 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(3S)-4-bromo-1-methyl-2-oxo-3-prop-2-enylindol-3-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 164683034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).