dimethyl 2-[(2-propan-2-ylsulfanyl-1H-indol-3-yl)methyl]propanedioate

C17H21NO4S — CID 11024142

IUPACdimethyl 2-[(2-propan-2-ylsulfanyl-1H-indol-3-yl)methyl]propanedioate
SMILESCOC(=O)C(Cc1c(SC(C)C)[nH]c2ccccc12)C(=O)OC
InChIInChI=1S/C17H21NO4S/c1-10(2)23-15-12(11-7-5-6-8-14(11)18-15)9-13(16(19)21-3)17(20)22-4/h5-8,10,13,18H,9H2,1-4H3
InChIKeyGJKONOHAWMTAMT-UHFFFAOYSA-N
MW335.43 g/mol
LogP3.17
Rot. Bonds6

About dimethyl 2-[(2-propan-2-ylsulfanyl-1H-indol-3-yl)methyl]propanedioate

dimethyl 2-[(2-propan-2-ylsulfanyl-1H-indol-3-yl)methyl]propanedioate (PubChem CID 11024142) has the molecular formula C17H21NO4S and a molecular weight of 335.43 g/mol. Its IUPAC name is dimethyl 2-[(2-propan-2-ylsulfanyl-1H-indol-3-yl)methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2-propan-2-ylsulfanyl-1H-indol-3-yl)methyl]propanedioate
PubChem CID11024142
Molecular FormulaC17H21NO4S
Molecular Weight335.43 g/mol
Exact Mass335.12
IUPAC Namedimethyl 2-[(2-propan-2-ylsulfanyl-1H-indol-3-yl)methyl]propanedioate
SMILESCOC(=O)C(Cc1c(SC(C)C)[nH]c2ccccc12)C(=O)OC
InChIInChI=1S/C17H21NO4S/c1-10(2)23-15-12(11-7-5-6-8-14(11)18-15)9-13(16(19)21-3)17(20)22-4/h5-8,10,13,18H,9H2,1-4H3
InChIKeyGJKONOHAWMTAMT-UHFFFAOYSA-N
XLogP3.17
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[[2-[2-(dimethylamino)ethyl]-1H-indol-3-yl]methyl]propanedioate;hydrochloride
CID 117068877
methyl 2-acetamido-3-(2-phenyl-1H-indol-3-yl)propanoate
CID 102519475
dimethyl 2-(1H-indol-2-ylmethyl)propanedioate
CID 132519173
methyl 3-(3,3,3-trifluoro-2-methoxycarbonylpropyl)-1H-indole-2-carboxylate
CID 141482018
(2S)-2-amino-3-(2-methylsulfanyl-1H-indol-3-yl)propanal
CID 155923710
methyl (2S)-2-[(2-acetamidoacetyl)amino]-3-(2-phenyl-1H-indol-3-yl)propanoate
CID 102236809
methyl (2S)-3-[2-[(2S)-3-amino-2-[[(2R)-2-(methylamino)hexanoyl]amino]-3-oxopropyl]sulfanyl-1H-indol-3-yl]-2-(methylamino)propanoate
CID 170199842
dimethyl 2-[(2,6-dichlorophenyl)methyl]propanedioate
CID 103972399
methyl 2-methylsulfanyl-1H-indole-3-carboxylate
CID 11481434
2-[(2-ethylsulfanyl-1H-indol-3-yl)methyl]propane-1,3-diol
CID 10890785
methyl 2-methyl-3-[2-[1-(2,3,4-trimethoxyphenyl)ethyl]-1H-indol-3-yl]propanoate
CID 70345824
ethyl 2-(benzhydrylideneamino)-3-(2-ethylsulfanyl-1H-indol-3-yl)propanoate
CID 10837529

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2-propan-2-ylsulfanyl-1H-indol-3-yl)methyl]propanedioate?
The IUPAC name of dimethyl 2-[(2-propan-2-ylsulfanyl-1H-indol-3-yl)methyl]propanedioate (CID 11024142) is dimethyl 2-[(2-propan-2-ylsulfanyl-1H-indol-3-yl)methyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(2-propan-2-ylsulfanyl-1H-indol-3-yl)methyl]propanedioate?
The canonical SMILES for dimethyl 2-[(2-propan-2-ylsulfanyl-1H-indol-3-yl)methyl]propanedioate is COC(=O)C(Cc1c(SC(C)C)[nH]c2ccccc12)C(=O)OC.
What is the InChIKey of dimethyl 2-[(2-propan-2-ylsulfanyl-1H-indol-3-yl)methyl]propanedioate?
The InChIKey is GJKONOHAWMTAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4S/c1-10(2)23-15-12(11-7-5-6-8-14(11)18-15)9-13(16(19)21-3)17(20)22-4/h5-8,10,13,18H,9H2,1-4H3.
What are the key properties of dimethyl 2-[(2-propan-2-ylsulfanyl-1H-indol-3-yl)methyl]propanedioate?
dimethyl 2-[(2-propan-2-ylsulfanyl-1H-indol-3-yl)methyl]propanedioate has a molecular weight of 335.43 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2-propan-2-ylsulfanyl-1H-indol-3-yl)methyl]propanedioate is sourced from PubChem (CID 11024142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).