methyl 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate

C17H16N2O3S — CID 2728149

IUPACmethyl 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1cccs1
InChIInChI=1S/C17H16N2O3S/c1-22-17(21)14(19-16(20)15-7-4-8-23-15)9-11-10-18-13-6-3-2-5-12(11)13/h2-8,10,14,18H,9H2,1H3,(H,19,20)
InChIKeyYCSIDFGIJYGHKF-UHFFFAOYSA-N
MW328.39 g/mol
LogP2.74
Rot. Bonds5

About methyl 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate

methyl 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate (PubChem CID 2728149) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is methyl 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
PubChem CID2728149
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Namemethyl 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1cccs1
InChIInChI=1S/C17H16N2O3S/c1-22-17(21)14(19-16(20)15-7-4-8-23-15)9-11-10-18-13-6-3-2-5-12(11)13/h2-8,10,14,18H,9H2,1H3,(H,19,20)
InChIKeyYCSIDFGIJYGHKF-UHFFFAOYSA-N
XLogP2.74
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate?
The IUPAC name of methyl 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate (CID 2728149) is methyl 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate.
What is the SMILES notation for methyl 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate?
The canonical SMILES for methyl 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate is COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1cccs1.
What is the InChIKey of methyl 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate?
The InChIKey is YCSIDFGIJYGHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-22-17(21)14(19-16(20)15-7-4-8-23-15)9-11-10-18-13-6-3-2-5-12(11)13/h2-8,10,14,18H,9H2,1H3,(H,19,20).
What are the key properties of methyl 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate?
methyl 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate has a molecular weight of 328.39 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate is sourced from PubChem (CID 2728149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).