methyl 3-(3-thiomorpholin-4-ylpropanoylamino)-1H-indole-2-carboxylate

C17H21N3O3S — CID 658977

IUPACmethyl 3-(3-thiomorpholin-4-ylpropanoylamino)-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccccc2c1NC(=O)CCN1CCSCC1
InChIInChI=1S/C17H21N3O3S/c1-23-17(22)16-15(12-4-2-3-5-13(12)18-16)19-14(21)6-7-20-8-10-24-11-9-20/h2-5,18H,6-11H2,1H3,(H,19,21)
InChIKeyHMHPERNULMFPHQ-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.33
Rot. Bonds5

About methyl 3-(3-thiomorpholin-4-ylpropanoylamino)-1H-indole-2-carboxylate

methyl 3-(3-thiomorpholin-4-ylpropanoylamino)-1H-indole-2-carboxylate (PubChem CID 658977) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is methyl 3-(3-thiomorpholin-4-ylpropanoylamino)-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-thiomorpholin-4-ylpropanoylamino)-1H-indole-2-carboxylate
PubChem CID658977
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Namemethyl 3-(3-thiomorpholin-4-ylpropanoylamino)-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccccc2c1NC(=O)CCN1CCSCC1
InChIInChI=1S/C17H21N3O3S/c1-23-17(22)16-15(12-4-2-3-5-13(12)18-16)19-14(21)6-7-20-8-10-24-11-9-20/h2-5,18H,6-11H2,1H3,(H,19,21)
InChIKeyHMHPERNULMFPHQ-UHFFFAOYSA-N
XLogP2.33
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-thiomorpholin-4-ylpropanoylamino)-1H-indole-2-carboxylate?
The IUPAC name of methyl 3-(3-thiomorpholin-4-ylpropanoylamino)-1H-indole-2-carboxylate (CID 658977) is methyl 3-(3-thiomorpholin-4-ylpropanoylamino)-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 3-(3-thiomorpholin-4-ylpropanoylamino)-1H-indole-2-carboxylate?
The canonical SMILES for methyl 3-(3-thiomorpholin-4-ylpropanoylamino)-1H-indole-2-carboxylate is COC(=O)c1[nH]c2ccccc2c1NC(=O)CCN1CCSCC1.
What is the InChIKey of methyl 3-(3-thiomorpholin-4-ylpropanoylamino)-1H-indole-2-carboxylate?
The InChIKey is HMHPERNULMFPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-23-17(22)16-15(12-4-2-3-5-13(12)18-16)19-14(21)6-7-20-8-10-24-11-9-20/h2-5,18H,6-11H2,1H3,(H,19,21).
What are the key properties of methyl 3-(3-thiomorpholin-4-ylpropanoylamino)-1H-indole-2-carboxylate?
methyl 3-(3-thiomorpholin-4-ylpropanoylamino)-1H-indole-2-carboxylate has a molecular weight of 347.44 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-thiomorpholin-4-ylpropanoylamino)-1H-indole-2-carboxylate is sourced from PubChem (CID 658977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).