methyl 6-[[(2R)-2-methyl-2,3-dihydroindole-1-carbothioyl]amino]hexanoate

C17H24N2O2S — CID 8619571

IUPACmethyl 6-[[(2R)-2-methyl-2,3-dihydroindole-1-carbothioyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=S)N1c2ccccc2C[C@H]1C
InChIInChI=1S/C17H24N2O2S/c1-13-12-14-8-5-6-9-15(14)19(13)17(22)18-11-7-3-4-10-16(20)21-2/h5-6,8-9,13H,3-4,7,10-12H2,1-2H3,(H,18,22)/t13-/m1/s1
InChIKeyQXMLSYCYOBYXGM-CYBMUJFWSA-N
MW320.46 g/mol
LogP3.05
Rot. Bonds6

About methyl 6-[[(2R)-2-methyl-2,3-dihydroindole-1-carbothioyl]amino]hexanoate

methyl 6-[[(2R)-2-methyl-2,3-dihydroindole-1-carbothioyl]amino]hexanoate (PubChem CID 8619571) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is methyl 6-[[(2R)-2-methyl-2,3-dihydroindole-1-carbothioyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[(2R)-2-methyl-2,3-dihydroindole-1-carbothioyl]amino]hexanoate
PubChem CID8619571
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Namemethyl 6-[[(2R)-2-methyl-2,3-dihydroindole-1-carbothioyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=S)N1c2ccccc2C[C@H]1C
InChIInChI=1S/C17H24N2O2S/c1-13-12-14-8-5-6-9-15(14)19(13)17(22)18-11-7-3-4-10-16(20)21-2/h5-6,8-9,13H,3-4,7,10-12H2,1-2H3,(H,18,22)/t13-/m1/s1
InChIKeyQXMLSYCYOBYXGM-CYBMUJFWSA-N
XLogP3.05
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 6-[[(2R)-2-methyl-2,3-dihydroindole-1-carbothioyl]amino]hexanoate with MolForge

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Related Compounds

(2R)-2-methyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydroindole-1-carbothioamide
CID 8619555
(2S)-2-methyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydroindole-1-carbothioamide
CID 8619558
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-2,3-dihydroindole-1-carbothioamide
CID 19686724
tert-butyl N-[4-(2-methyl-2,3-dihydroindol-1-yl)-4-oxobutyl]carbamate
CID 51217085
2-methyl-N-(thiophen-2-ylmethyl)-2,3-dihydroindole-1-carbothioamide
CID 46800236
methyl 5-(2,3-dihydroindole-1-carbonylamino)pentanoate
CID 60591298
3-methoxy-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 110838977
methyl 5-(2,3-dihydro-1H-inden-2-ylamino)pentanoate
CID 171725916
(2R)-N-cyclopropyl-2-methyl-2,3-dihydroindole-1-carbothioamide
CID 8619560
3-(2-methoxyethylamino)-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 109015312
methyl 4-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]butanoate
CID 61457605
N-[3-(dimethylamino)propyl]-3-(2-methyl-2,3-dihydroindol-1-yl)-3-oxopropanamide
CID 108944300

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(2R)-2-methyl-2,3-dihydroindole-1-carbothioyl]amino]hexanoate?
The IUPAC name of methyl 6-[[(2R)-2-methyl-2,3-dihydroindole-1-carbothioyl]amino]hexanoate (CID 8619571) is methyl 6-[[(2R)-2-methyl-2,3-dihydroindole-1-carbothioyl]amino]hexanoate.
What is the SMILES notation for methyl 6-[[(2R)-2-methyl-2,3-dihydroindole-1-carbothioyl]amino]hexanoate?
The canonical SMILES for methyl 6-[[(2R)-2-methyl-2,3-dihydroindole-1-carbothioyl]amino]hexanoate is COC(=O)CCCCCNC(=S)N1c2ccccc2C[C@H]1C.
What is the InChIKey of methyl 6-[[(2R)-2-methyl-2,3-dihydroindole-1-carbothioyl]amino]hexanoate?
The InChIKey is QXMLSYCYOBYXGM-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H24N2O2S/c1-13-12-14-8-5-6-9-15(14)19(13)17(22)18-11-7-3-4-10-16(20)21-2/h5-6,8-9,13H,3-4,7,10-12H2,1-2H3,(H,18,22)/t13-/m1/s1.
What are the key properties of methyl 6-[[(2R)-2-methyl-2,3-dihydroindole-1-carbothioyl]amino]hexanoate?
methyl 6-[[(2R)-2-methyl-2,3-dihydroindole-1-carbothioyl]amino]hexanoate has a molecular weight of 320.46 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(2R)-2-methyl-2,3-dihydroindole-1-carbothioyl]amino]hexanoate is sourced from PubChem (CID 8619571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).