ethyl 3-methyl-4-[3-(2-methyl-2,3-dihydroindol-1-yl)propylcarbamothioylamino]benzoate

C23H29N3O2S — CID 133216906

IUPACethyl 3-methyl-4-[3-(2-methyl-2,3-dihydroindol-1-yl)propylcarbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NCCCN2c3ccccc3CC2C)c(C)c1
InChIInChI=1S/C23H29N3O2S/c1-4-28-22(27)19-10-11-20(16(2)14-19)25-23(29)24-12-7-13-26-17(3)15-18-8-5-6-9-21(18)26/h5-6,8-11,14,17H,4,7,12-13,15H2,1-3H3,(H2,24,25,29)
InChIKeyYHHGBWCFLDUIBB-UHFFFAOYSA-N
MW411.57 g/mol
LogP4.30
Rot. Bonds7

About ethyl 3-methyl-4-[3-(2-methyl-2,3-dihydroindol-1-yl)propylcarbamothioylamino]benzoate

ethyl 3-methyl-4-[3-(2-methyl-2,3-dihydroindol-1-yl)propylcarbamothioylamino]benzoate (PubChem CID 133216906) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is ethyl 3-methyl-4-[3-(2-methyl-2,3-dihydroindol-1-yl)propylcarbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-methyl-4-[3-(2-methyl-2,3-dihydroindol-1-yl)propylcarbamothioylamino]benzoate
PubChem CID133216906
Molecular FormulaC23H29N3O2S
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC Nameethyl 3-methyl-4-[3-(2-methyl-2,3-dihydroindol-1-yl)propylcarbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NCCCN2c3ccccc3CC2C)c(C)c1
InChIInChI=1S/C23H29N3O2S/c1-4-28-22(27)19-10-11-20(16(2)14-19)25-23(29)24-12-7-13-26-17(3)15-18-8-5-6-9-21(18)26/h5-6,8-11,14,17H,4,7,12-13,15H2,1-3H3,(H2,24,25,29)
InChIKeyYHHGBWCFLDUIBB-UHFFFAOYSA-N
XLogP4.30
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 54.30
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
ethyl 4-[3-(3,5-dimethylpiperidin-1-yl)propylcarbamothioylamino]-3-methylbenzoate
CID 133216774
1-(2-ethoxyphenyl)-3-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propyl]thiourea
CID 125048440
1-(3,5-dimethylphenyl)-3-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propyl]thiourea
CID 100739845
1-(2-chlorophenyl)-3-[3-(2-methyl-2,3-dihydroindol-1-yl)propyl]thiourea
CID 133216865
N,N-dimethyl-4-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propylcarbamothioylamino]benzamide
CID 100740727
methyl 2-chloro-5-[3-(2-methyl-2,3-dihydroindol-1-yl)propylcarbamothioylamino]benzoate
CID 133216899
ethyl 4-(3-methoxypropylcarbamothioylamino)-3-methylbenzoate
CID 100584212
2,4-dimethyl-N-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propyl]benzamide
CID 125059686
1-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propyl]-3-(5-methyl-2-pyridinyl)thiourea
CID 125048128
1-[3-(2-methyl-2,3-dihydroindol-1-yl)propyl]-3-(4-propan-2-ylphenyl)thiourea
CID 133216864

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-4-[3-(2-methyl-2,3-dihydroindol-1-yl)propylcarbamothioylamino]benzoate?
The IUPAC name of ethyl 3-methyl-4-[3-(2-methyl-2,3-dihydroindol-1-yl)propylcarbamothioylamino]benzoate (CID 133216906) is ethyl 3-methyl-4-[3-(2-methyl-2,3-dihydroindol-1-yl)propylcarbamothioylamino]benzoate.
What is the SMILES notation for ethyl 3-methyl-4-[3-(2-methyl-2,3-dihydroindol-1-yl)propylcarbamothioylamino]benzoate?
The canonical SMILES for ethyl 3-methyl-4-[3-(2-methyl-2,3-dihydroindol-1-yl)propylcarbamothioylamino]benzoate is CCOC(=O)c1ccc(NC(=S)NCCCN2c3ccccc3CC2C)c(C)c1.
What is the InChIKey of ethyl 3-methyl-4-[3-(2-methyl-2,3-dihydroindol-1-yl)propylcarbamothioylamino]benzoate?
The InChIKey is YHHGBWCFLDUIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2S/c1-4-28-22(27)19-10-11-20(16(2)14-19)25-23(29)24-12-7-13-26-17(3)15-18-8-5-6-9-21(18)26/h5-6,8-11,14,17H,4,7,12-13,15H2,1-3H3,(H2,24,25,29).
What are the key properties of ethyl 3-methyl-4-[3-(2-methyl-2,3-dihydroindol-1-yl)propylcarbamothioylamino]benzoate?
ethyl 3-methyl-4-[3-(2-methyl-2,3-dihydroindol-1-yl)propylcarbamothioylamino]benzoate has a molecular weight of 411.57 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-4-[3-(2-methyl-2,3-dihydroindol-1-yl)propylcarbamothioylamino]benzoate is sourced from PubChem (CID 133216906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).