(6-chloro-2-methyl-3-oxo-1-pentanoylindol-2-yl) (4-methylphenyl) sulfite

C21H22ClNO5S — CID 20695907

IUPAC(6-chloro-2-methyl-3-oxo-1-pentanoylindol-2-yl) (4-methylphenyl) sulfite
SMILESCCCCC(=O)N1c2cc(Cl)ccc2C(=O)C1(C)OS(=O)Oc1ccc(C)cc1
InChIInChI=1S/C21H22ClNO5S/c1-4-5-6-19(24)23-18-13-15(22)9-12-17(18)20(25)21(23,3)28-29(26)27-16-10-7-14(2)8-11-16/h7-13H,4-6H2,1-3H3
InChIKeyHBRUXWZQBYTEGP-UHFFFAOYSA-N
MW435.93 g/mol
LogP4.76
Rot. Bonds7

About (6-chloro-2-methyl-3-oxo-1-pentanoylindol-2-yl) (4-methylphenyl) sulfite

(6-chloro-2-methyl-3-oxo-1-pentanoylindol-2-yl) (4-methylphenyl) sulfite (PubChem CID 20695907) has the molecular formula C21H22ClNO5S and a molecular weight of 435.93 g/mol. Its IUPAC name is (6-chloro-2-methyl-3-oxo-1-pentanoylindol-2-yl) (4-methylphenyl) sulfite.

Molecular Properties

Compound Name(6-chloro-2-methyl-3-oxo-1-pentanoylindol-2-yl) (4-methylphenyl) sulfite
PubChem CID20695907
Molecular FormulaC21H22ClNO5S
Molecular Weight435.93 g/mol
Exact Mass435.09
IUPAC Name(6-chloro-2-methyl-3-oxo-1-pentanoylindol-2-yl) (4-methylphenyl) sulfite
SMILESCCCCC(=O)N1c2cc(Cl)ccc2C(=O)C1(C)OS(=O)Oc1ccc(C)cc1
InChIInChI=1S/C21H22ClNO5S/c1-4-5-6-19(24)23-18-13-15(22)9-12-17(18)20(25)21(23,3)28-29(26)27-16-10-7-14(2)8-11-16/h7-13H,4-6H2,1-3H3
InChIKeyHBRUXWZQBYTEGP-UHFFFAOYSA-N
XLogP4.76
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-acetyl-6-chloro-2-methyl-2-prop-2-enylindol-3-one
CID 122377583
2-chloro-1-(7-chloro-2,2,4-trimethylquinolin-1-yl)propan-1-one
CID 133219792
diethyl 2-(7-methoxy-2,2-dimethyl-1-pentanoyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 5234750
(4-chlorophenyl) pentanoate
CID 532709
1-chloro-4-methylbenzene;pentane
CID 142041532
1-(5-chloro-2-fluorophenyl)pentan-1-one
CID 83988319
1-[5-(2,4-dichlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]pentan-1-one
CID 42730165
(4-chlorophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 2667157
dimethyl 2-(2,2,6-trimethyl-1-pentanoyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 5186906
(E)-3-methyl-2-(2,2,6-trimethyl-3-oxoindol-1-yl)pent-2-enenitrile
CID 11011008
5-(4-butoxyphenyl)-7-chloro-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine
CID 135531913
butyl 7-chloro-4,4-difluoro-5-oxo-2,3-dihydro-1-benzazepine-1-carboxylate
CID 164517696

Frequently Asked Questions

What is the IUPAC name of (6-chloro-2-methyl-3-oxo-1-pentanoylindol-2-yl) (4-methylphenyl) sulfite?
The IUPAC name of (6-chloro-2-methyl-3-oxo-1-pentanoylindol-2-yl) (4-methylphenyl) sulfite (CID 20695907) is (6-chloro-2-methyl-3-oxo-1-pentanoylindol-2-yl) (4-methylphenyl) sulfite.
What is the SMILES notation for (6-chloro-2-methyl-3-oxo-1-pentanoylindol-2-yl) (4-methylphenyl) sulfite?
The canonical SMILES for (6-chloro-2-methyl-3-oxo-1-pentanoylindol-2-yl) (4-methylphenyl) sulfite is CCCCC(=O)N1c2cc(Cl)ccc2C(=O)C1(C)OS(=O)Oc1ccc(C)cc1.
What is the InChIKey of (6-chloro-2-methyl-3-oxo-1-pentanoylindol-2-yl) (4-methylphenyl) sulfite?
The InChIKey is HBRUXWZQBYTEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO5S/c1-4-5-6-19(24)23-18-13-15(22)9-12-17(18)20(25)21(23,3)28-29(26)27-16-10-7-14(2)8-11-16/h7-13H,4-6H2,1-3H3.
What are the key properties of (6-chloro-2-methyl-3-oxo-1-pentanoylindol-2-yl) (4-methylphenyl) sulfite?
(6-chloro-2-methyl-3-oxo-1-pentanoylindol-2-yl) (4-methylphenyl) sulfite has a molecular weight of 435.93 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-2-methyl-3-oxo-1-pentanoylindol-2-yl) (4-methylphenyl) sulfite is sourced from PubChem (CID 20695907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).