ethyl 6-(1,2-dihydroxy-3-sulfanylpropyl)-1H-indole-2-carboxylate

C14H17NO4S — CID 170820894

IUPACethyl 6-(1,2-dihydroxy-3-sulfanylpropyl)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2ccc(C(O)C(O)CS)cc2[nH]1
InChIInChI=1S/C14H17NO4S/c1-2-19-14(18)11-5-8-3-4-9(6-10(8)15-11)13(17)12(16)7-20/h3-6,12-13,15-17,20H,2,7H2,1H3
InChIKeyGTECULBYOGHTNN-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.67
Rot. Bonds5

About ethyl 6-(1,2-dihydroxy-3-sulfanylpropyl)-1H-indole-2-carboxylate

ethyl 6-(1,2-dihydroxy-3-sulfanylpropyl)-1H-indole-2-carboxylate (PubChem CID 170820894) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is ethyl 6-(1,2-dihydroxy-3-sulfanylpropyl)-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(1,2-dihydroxy-3-sulfanylpropyl)-1H-indole-2-carboxylate
PubChem CID170820894
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Nameethyl 6-(1,2-dihydroxy-3-sulfanylpropyl)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2ccc(C(O)C(O)CS)cc2[nH]1
InChIInChI=1S/C14H17NO4S/c1-2-19-14(18)11-5-8-3-4-9(6-10(8)15-11)13(17)12(16)7-20/h3-6,12-13,15-17,20H,2,7H2,1H3
InChIKeyGTECULBYOGHTNN-UHFFFAOYSA-N
XLogP1.67
TPSA82.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze ethyl 6-(1,2-dihydroxy-3-sulfanylpropyl)-1H-indole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 6-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate
CID 171856940
3,4-dihydroxy-4-(2-methoxycarbonyl-1H-indol-6-yl)butanoic acid
CID 171878661
ethyl 4-(1,2-dihydroxy-3-sulfanylpropyl)benzoate
CID 170821025
diethyl 1,7-dihydropyrrolo[3,2-f]indole-2,6-dicarboxylate
CID 12575837
ethane;ethyl 1H-indole-2-carboxylate
CID 91376411
diethyl 3,6-dihydropyrrolo[3,2-e]indole-2,7-dicarboxylate
CID 12643444
6-(4-acetamido-1,2-dihydroxybutyl)-1H-indole-2-carboxylic acid
CID 171883879
ethyl 2-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]acetate
CID 170820737
ethyl 5-tert-butyl-1H-indole-2-carboxylate
CID 4714960
ethyl 4-(9H-carbazol-2-yl)-3,4-dihydroxybutanoate
CID 171898377
ethyl 6-bromo-5-iodo-1H-indole-2-carboxylate
CID 135394278
ethyl 2-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenoxy]acetate
CID 170821085

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(1,2-dihydroxy-3-sulfanylpropyl)-1H-indole-2-carboxylate?
The IUPAC name of ethyl 6-(1,2-dihydroxy-3-sulfanylpropyl)-1H-indole-2-carboxylate (CID 170820894) is ethyl 6-(1,2-dihydroxy-3-sulfanylpropyl)-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 6-(1,2-dihydroxy-3-sulfanylpropyl)-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 6-(1,2-dihydroxy-3-sulfanylpropyl)-1H-indole-2-carboxylate is CCOC(=O)c1cc2ccc(C(O)C(O)CS)cc2[nH]1.
What is the InChIKey of ethyl 6-(1,2-dihydroxy-3-sulfanylpropyl)-1H-indole-2-carboxylate?
The InChIKey is GTECULBYOGHTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-2-19-14(18)11-5-8-3-4-9(6-10(8)15-11)13(17)12(16)7-20/h3-6,12-13,15-17,20H,2,7H2,1H3.
What are the key properties of ethyl 6-(1,2-dihydroxy-3-sulfanylpropyl)-1H-indole-2-carboxylate?
ethyl 6-(1,2-dihydroxy-3-sulfanylpropyl)-1H-indole-2-carboxylate has a molecular weight of 295.36 g/mol, XLogP of 1.67, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(1,2-dihydroxy-3-sulfanylpropyl)-1H-indole-2-carboxylate is sourced from PubChem (CID 170820894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).