methyl 2-chloro-5-[3-(2-methyl-2,3-dihydroindol-1-yl)propylcarbamothioylamino]benzoate

C21H24ClN3O2S — CID 133216899

IUPACmethyl 2-chloro-5-[3-(2-methyl-2,3-dihydroindol-1-yl)propylcarbamothioylamino]benzoate
SMILESCOC(=O)c1cc(NC(=S)NCCCN2c3ccccc3CC2C)ccc1Cl
InChIInChI=1S/C21H24ClN3O2S/c1-14-12-15-6-3-4-7-19(15)25(14)11-5-10-23-21(28)24-16-8-9-18(22)17(13-16)20(26)27-2/h3-4,6-9,13-14H,5,10-12H2,1-2H3,(H2,23,24,28)
InChIKeyLPPSLDGLZONBDP-UHFFFAOYSA-N
MW417.96 g/mol
LogP4.25
Rot. Bonds6

About methyl 2-chloro-5-[3-(2-methyl-2,3-dihydroindol-1-yl)propylcarbamothioylamino]benzoate

methyl 2-chloro-5-[3-(2-methyl-2,3-dihydroindol-1-yl)propylcarbamothioylamino]benzoate (PubChem CID 133216899) has the molecular formula C21H24ClN3O2S and a molecular weight of 417.96 g/mol. Its IUPAC name is methyl 2-chloro-5-[3-(2-methyl-2,3-dihydroindol-1-yl)propylcarbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[3-(2-methyl-2,3-dihydroindol-1-yl)propylcarbamothioylamino]benzoate
PubChem CID133216899
Molecular FormulaC21H24ClN3O2S
Molecular Weight417.96 g/mol
Exact Mass417.13
IUPAC Namemethyl 2-chloro-5-[3-(2-methyl-2,3-dihydroindol-1-yl)propylcarbamothioylamino]benzoate
SMILESCOC(=O)c1cc(NC(=S)NCCCN2c3ccccc3CC2C)ccc1Cl
InChIInChI=1S/C21H24ClN3O2S/c1-14-12-15-6-3-4-7-19(15)25(14)11-5-10-23-21(28)24-16-8-9-18(22)17(13-16)20(26)27-2/h3-4,6-9,13-14H,5,10-12H2,1-2H3,(H2,23,24,28)
InChIKeyLPPSLDGLZONBDP-UHFFFAOYSA-N
XLogP4.25
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.96
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propylcarbamothioylamino]benzoate
CID 100740469
methyl 3-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propylcarbamothioylamino]benzoate
CID 125047844
1-[3-(2-methyl-2,3-dihydroindol-1-yl)propyl]-3-(4-propan-2-ylphenyl)thiourea
CID 133216864
1-(2-chlorophenyl)-3-[3-(2-methyl-2,3-dihydroindol-1-yl)propyl]thiourea
CID 133216865
1-(3,5-dimethylphenyl)-3-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propyl]thiourea
CID 100739845
N,N-dimethyl-4-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propylcarbamothioylamino]benzamide
CID 100740727
methyl 2-chloro-5-[3-(3,5-dimethylpiperidin-1-yl)propylcarbamothioylamino]benzoate
CID 133216767
1-[3-(2-methyl-2,3-dihydroindol-1-yl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 133216915
methyl 2-chloro-5-(3-piperidin-1-ylpropylcarbamothioylamino)benzoate
CID 100620923
ethyl 3-methyl-4-[3-(2-methyl-2,3-dihydroindol-1-yl)propylcarbamothioylamino]benzoate
CID 133216906
1-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propyl]-3-(5-methyl-2-pyridinyl)thiourea
CID 125048128
1-(2-ethoxyphenyl)-3-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propyl]thiourea
CID 125048440

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[3-(2-methyl-2,3-dihydroindol-1-yl)propylcarbamothioylamino]benzoate?
The IUPAC name of methyl 2-chloro-5-[3-(2-methyl-2,3-dihydroindol-1-yl)propylcarbamothioylamino]benzoate (CID 133216899) is methyl 2-chloro-5-[3-(2-methyl-2,3-dihydroindol-1-yl)propylcarbamothioylamino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[3-(2-methyl-2,3-dihydroindol-1-yl)propylcarbamothioylamino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[3-(2-methyl-2,3-dihydroindol-1-yl)propylcarbamothioylamino]benzoate is COC(=O)c1cc(NC(=S)NCCCN2c3ccccc3CC2C)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[3-(2-methyl-2,3-dihydroindol-1-yl)propylcarbamothioylamino]benzoate?
The InChIKey is LPPSLDGLZONBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O2S/c1-14-12-15-6-3-4-7-19(15)25(14)11-5-10-23-21(28)24-16-8-9-18(22)17(13-16)20(26)27-2/h3-4,6-9,13-14H,5,10-12H2,1-2H3,(H2,23,24,28).
What are the key properties of methyl 2-chloro-5-[3-(2-methyl-2,3-dihydroindol-1-yl)propylcarbamothioylamino]benzoate?
methyl 2-chloro-5-[3-(2-methyl-2,3-dihydroindol-1-yl)propylcarbamothioylamino]benzoate has a molecular weight of 417.96 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[3-(2-methyl-2,3-dihydroindol-1-yl)propylcarbamothioylamino]benzoate is sourced from PubChem (CID 133216899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).