3-[4-(hydroxymethyl)thiophen-2-yl]-N-[(5-methoxy-1H-indol-2-yl)methyl]prop-2-enamide

C18H18N2O3S — CID 171139598

IUPAC3-[4-(hydroxymethyl)thiophen-2-yl]-N-[(5-methoxy-1H-indol-2-yl)methyl]prop-2-enamide
SMILESCOc1ccc2[nH]c(CNC(=O)C=Cc3cc(CO)cs3)cc2c1
InChIInChI=1S/C18H18N2O3S/c1-23-15-2-4-17-13(8-15)7-14(20-17)9-19-18(22)5-3-16-6-12(10-21)11-24-16/h2-8,11,20-21H,9-10H2,1H3,(H,19,22)
InChIKeyIEOAELGORFOTQS-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.06
Rot. Bonds6

About 3-[4-(hydroxymethyl)thiophen-2-yl]-N-[(5-methoxy-1H-indol-2-yl)methyl]prop-2-enamide

3-[4-(hydroxymethyl)thiophen-2-yl]-N-[(5-methoxy-1H-indol-2-yl)methyl]prop-2-enamide (PubChem CID 171139598) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 3-[4-(hydroxymethyl)thiophen-2-yl]-N-[(5-methoxy-1H-indol-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name3-[4-(hydroxymethyl)thiophen-2-yl]-N-[(5-methoxy-1H-indol-2-yl)methyl]prop-2-enamide
PubChem CID171139598
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name3-[4-(hydroxymethyl)thiophen-2-yl]-N-[(5-methoxy-1H-indol-2-yl)methyl]prop-2-enamide
SMILESCOc1ccc2[nH]c(CNC(=O)C=Cc3cc(CO)cs3)cc2c1
InChIInChI=1S/C18H18N2O3S/c1-23-15-2-4-17-13(8-15)7-14(20-17)9-19-18(22)5-3-16-6-12(10-21)11-24-16/h2-8,11,20-21H,9-10H2,1H3,(H,19,22)
InChIKeyIEOAELGORFOTQS-UHFFFAOYSA-N
XLogP3.06
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-(hydroxymethyl)thiophen-2-yl]-N-[(4-methoxyphenyl)-pyridin-4-ylmethyl]prop-2-enamide
CID 131936406
N-[(5-methoxy-1H-indol-2-yl)methyl]-1-propan-2-ylpyrazole-3-carboxamide
CID 119064122
N-[(5-methoxy-1H-indol-2-yl)methyl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide
CID 77096559
3-(5-methoxy-1H-indol-2-yl)propanoic acid
CID 18987712
3-[4-(hydroxymethyl)thiophen-2-yl]-N-[2-(methylsulfamoyl)ethyl]prop-2-enamide
CID 171139464
3-(benzimidazol-1-yl)-N-[(5-methoxy-1H-indol-2-yl)methyl]propanamide
CID 91795395
2-(6-chloro-1H-benzimidazol-2-yl)-N-[(5-methoxy-1H-indol-2-yl)methyl]acetamide
CID 131948284
(E)-N-[[4-(4-methoxyphenoxy)phenyl]methyl]-3-thiophen-2-ylprop-2-enamide
CID 139582326
[4-[[(5-methoxy-1H-indol-2-yl)methylamino]methyl]-2,6-dimethylphenyl] acetate
CID 50970975
(5-methoxy-1H-indol-2-yl)methyl acetate
CID 22766960
methyl 2-amino-3-(5-methoxy-1H-indol-2-yl)propanoate
CID 68805241
2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(5-methoxy-1H-indol-2-yl)methyl]acetamide
CID 119068950

Frequently Asked Questions

What is the IUPAC name of 3-[4-(hydroxymethyl)thiophen-2-yl]-N-[(5-methoxy-1H-indol-2-yl)methyl]prop-2-enamide?
The IUPAC name of 3-[4-(hydroxymethyl)thiophen-2-yl]-N-[(5-methoxy-1H-indol-2-yl)methyl]prop-2-enamide (CID 171139598) is 3-[4-(hydroxymethyl)thiophen-2-yl]-N-[(5-methoxy-1H-indol-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for 3-[4-(hydroxymethyl)thiophen-2-yl]-N-[(5-methoxy-1H-indol-2-yl)methyl]prop-2-enamide?
The canonical SMILES for 3-[4-(hydroxymethyl)thiophen-2-yl]-N-[(5-methoxy-1H-indol-2-yl)methyl]prop-2-enamide is COc1ccc2[nH]c(CNC(=O)C=Cc3cc(CO)cs3)cc2c1.
What is the InChIKey of 3-[4-(hydroxymethyl)thiophen-2-yl]-N-[(5-methoxy-1H-indol-2-yl)methyl]prop-2-enamide?
The InChIKey is IEOAELGORFOTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-23-15-2-4-17-13(8-15)7-14(20-17)9-19-18(22)5-3-16-6-12(10-21)11-24-16/h2-8,11,20-21H,9-10H2,1H3,(H,19,22).
What are the key properties of 3-[4-(hydroxymethyl)thiophen-2-yl]-N-[(5-methoxy-1H-indol-2-yl)methyl]prop-2-enamide?
3-[4-(hydroxymethyl)thiophen-2-yl]-N-[(5-methoxy-1H-indol-2-yl)methyl]prop-2-enamide has a molecular weight of 342.42 g/mol, XLogP of 3.06, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(hydroxymethyl)thiophen-2-yl]-N-[(5-methoxy-1H-indol-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 171139598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).