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

C21H25N3O2S — CID 100740469

IUPACmethyl 3-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propylcarbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)NCCCN2c3ccccc3C[C@@H]2C)c1
InChIInChI=1S/C21H25N3O2S/c1-15-13-16-7-3-4-10-19(16)24(15)12-6-11-22-21(27)23-18-9-5-8-17(14-18)20(25)26-2/h3-5,7-10,14-15H,6,11-13H2,1-2H3,(H2,22,23,27)/t15-/m0/s1
InChIKeyBKSZGVOJVVOMMR-HNNXBMFYSA-N
MW383.52 g/mol
LogP3.60
Rot. Bonds6

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

methyl 3-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propylcarbamothioylamino]benzoate (PubChem CID 100740469) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is methyl 3-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propylcarbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propylcarbamothioylamino]benzoate
PubChem CID100740469
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Namemethyl 3-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propylcarbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)NCCCN2c3ccccc3C[C@@H]2C)c1
InChIInChI=1S/C21H25N3O2S/c1-15-13-16-7-3-4-10-19(16)24(15)12-6-11-22-21(27)23-18-9-5-8-17(14-18)20(25)26-2/h3-5,7-10,14-15H,6,11-13H2,1-2H3,(H2,22,23,27)/t15-/m0/s1
InChIKeyBKSZGVOJVVOMMR-HNNXBMFYSA-N
XLogP3.60
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.60
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-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propylcarbamothioylamino]benzoate
CID 125047844
methyl 2-chloro-5-[3-(2-methyl-2,3-dihydroindol-1-yl)propylcarbamothioylamino]benzoate
CID 133216899
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
1-[3-(2-methyl-2,3-dihydroindol-1-yl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 133216915
ethyl 3-methyl-4-[3-(2-methyl-2,3-dihydroindol-1-yl)propylcarbamothioylamino]benzoate
CID 133216906
methyl 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamothioylamino]benzoate
CID 100741289
1-[3-(2-methyl-2,3-dihydroindol-1-yl)propyl]-3-(4-propan-2-ylphenyl)thiourea
CID 133216864
methyl 3-(3-piperidin-1-ylpropylcarbamothioylamino)benzoate
CID 100620973
methyl 3-(butylcarbamothioylamino)benzoate
CID 17265371
1-(2-chlorophenyl)-3-[3-(2-methyl-2,3-dihydroindol-1-yl)propyl]thiourea
CID 133216865
3-iodo-N-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propyl]benzamide
CID 100514224

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propylcarbamothioylamino]benzoate?
The IUPAC name of methyl 3-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propylcarbamothioylamino]benzoate (CID 100740469) is methyl 3-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propylcarbamothioylamino]benzoate.
What is the SMILES notation for methyl 3-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propylcarbamothioylamino]benzoate?
The canonical SMILES for methyl 3-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propylcarbamothioylamino]benzoate is COC(=O)c1cccc(NC(=S)NCCCN2c3ccccc3C[C@@H]2C)c1.
What is the InChIKey of methyl 3-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propylcarbamothioylamino]benzoate?
The InChIKey is BKSZGVOJVVOMMR-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-15-13-16-7-3-4-10-19(16)24(15)12-6-11-22-21(27)23-18-9-5-8-17(14-18)20(25)26-2/h3-5,7-10,14-15H,6,11-13H2,1-2H3,(H2,22,23,27)/t15-/m0/s1.
What are the key properties of methyl 3-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propylcarbamothioylamino]benzoate?
methyl 3-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propylcarbamothioylamino]benzoate has a molecular weight of 383.52 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propylcarbamothioylamino]benzoate is sourced from PubChem (CID 100740469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).