[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2,4-dichloro-5-(cyclopropylsulfamoyl)benzoate

C21H18Cl2N2O5S — CID 92733265

IUPAC[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2,4-dichloro-5-(cyclopropylsulfamoyl)benzoate
SMILESC[C@H](OC(=O)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C21H18Cl2N2O5S/c1-11(20(26)15-10-24-18-5-3-2-4-13(15)18)30-21(27)14-8-19(17(23)9-16(14)22)31(28,29)25-12-6-7-12/h2-5,8-12,24-25H,6-7H2,1H3/t11-/m0/s1
InChIKeyLFTHMFZPWJQNBQ-NSHDSACASA-N
MW481.36 g/mol
LogP4.34
Rot. Bonds7

About [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2,4-dichloro-5-(cyclopropylsulfamoyl)benzoate

[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2,4-dichloro-5-(cyclopropylsulfamoyl)benzoate (PubChem CID 92733265) has the molecular formula C21H18Cl2N2O5S and a molecular weight of 481.36 g/mol. Its IUPAC name is [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2,4-dichloro-5-(cyclopropylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2,4-dichloro-5-(cyclopropylsulfamoyl)benzoate
PubChem CID92733265
Molecular FormulaC21H18Cl2N2O5S
Molecular Weight481.36 g/mol
Exact Mass480.03
IUPAC Name[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2,4-dichloro-5-(cyclopropylsulfamoyl)benzoate
SMILESC[C@H](OC(=O)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C21H18Cl2N2O5S/c1-11(20(26)15-10-24-18-5-3-2-4-13(15)18)30-21(27)14-8-19(17(23)9-16(14)22)31(28,29)25-12-6-7-12/h2-5,8-12,24-25H,6-7H2,1H3/t11-/m0/s1
InChIKeyLFTHMFZPWJQNBQ-NSHDSACASA-N
XLogP4.34
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.36
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2,4-dichloro-5-(cyclopropylsulfamoyl)benzoate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl 2,4-dichloro-5-(cyclopropylsulfamoyl)benzoate
CID 46574592
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2,4-dichloro-5-(cyclopropylsulfamoyl)benzoate
CID 46806330
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797163
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] benzoate
CID 42984005
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-(cyclopropylsulfamoyl)benzoate
CID 46624286
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672913
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 42901001
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 46790132
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate
CID 8603996
N-[1-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidin-4-yl]benzenesulfonamide
CID 55498832
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate
CID 29461538
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7789907

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2,4-dichloro-5-(cyclopropylsulfamoyl)benzoate?
The IUPAC name of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2,4-dichloro-5-(cyclopropylsulfamoyl)benzoate (CID 92733265) is [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2,4-dichloro-5-(cyclopropylsulfamoyl)benzoate.
What is the SMILES notation for [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2,4-dichloro-5-(cyclopropylsulfamoyl)benzoate?
The canonical SMILES for [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2,4-dichloro-5-(cyclopropylsulfamoyl)benzoate is C[C@H](OC(=O)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl)C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2,4-dichloro-5-(cyclopropylsulfamoyl)benzoate?
The InChIKey is LFTHMFZPWJQNBQ-NSHDSACASA-N. The full InChI is InChI=1S/C21H18Cl2N2O5S/c1-11(20(26)15-10-24-18-5-3-2-4-13(15)18)30-21(27)14-8-19(17(23)9-16(14)22)31(28,29)25-12-6-7-12/h2-5,8-12,24-25H,6-7H2,1H3/t11-/m0/s1.
What are the key properties of [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2,4-dichloro-5-(cyclopropylsulfamoyl)benzoate?
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2,4-dichloro-5-(cyclopropylsulfamoyl)benzoate has a molecular weight of 481.36 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2,4-dichloro-5-(cyclopropylsulfamoyl)benzoate is sourced from PubChem (CID 92733265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).