1-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-thiophen-3-ylethanone

C21H18N2O2S — CID 86728614

IUPAC1-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-thiophen-3-ylethanone
SMILESCOc1cccc(NC(C(=O)c2c[nH]c3ccccc23)c2ccsc2)c1
InChIInChI=1S/C21H18N2O2S/c1-25-16-6-4-5-15(11-16)23-20(14-9-10-26-13-14)21(24)18-12-22-19-8-3-2-7-17(18)19/h2-13,20,22-23H,1H3
InChIKeyWLBSRNVOWBJPGJ-UHFFFAOYSA-N
MW362.45 g/mol
LogP5.27
Rot. Bonds6

About 1-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-thiophen-3-ylethanone

1-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-thiophen-3-ylethanone (PubChem CID 86728614) has the molecular formula C21H18N2O2S and a molecular weight of 362.45 g/mol. Its IUPAC name is 1-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-thiophen-3-ylethanone
PubChem CID86728614
Molecular FormulaC21H18N2O2S
Molecular Weight362.45 g/mol
Exact Mass362.11
IUPAC Name1-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-thiophen-3-ylethanone
SMILESCOc1cccc(NC(C(=O)c2c[nH]c3ccccc23)c2ccsc2)c1
InChIInChI=1S/C21H18N2O2S/c1-25-16-6-4-5-15(11-16)23-20(14-9-10-26-13-14)21(24)18-12-22-19-8-3-2-7-17(18)19/h2-13,20,22-23H,1H3
InChIKeyWLBSRNVOWBJPGJ-UHFFFAOYSA-N
XLogP5.27
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.45
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-thiophen-3-ylethanone?
The IUPAC name of 1-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-thiophen-3-ylethanone (CID 86728614) is 1-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-thiophen-3-ylethanone?
The canonical SMILES for 1-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-thiophen-3-ylethanone is COc1cccc(NC(C(=O)c2c[nH]c3ccccc23)c2ccsc2)c1.
What is the InChIKey of 1-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-thiophen-3-ylethanone?
The InChIKey is WLBSRNVOWBJPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2S/c1-25-16-6-4-5-15(11-16)23-20(14-9-10-26-13-14)21(24)18-12-22-19-8-3-2-7-17(18)19/h2-13,20,22-23H,1H3.
What are the key properties of 1-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-thiophen-3-ylethanone?
1-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-thiophen-3-ylethanone has a molecular weight of 362.45 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-thiophen-3-ylethanone is sourced from PubChem (CID 86728614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).