1-(1-benzothiophen-2-yl)-2-(5-methoxy-1-methylindol-3-yl)ethane-1,2-dione

C20H15NO3S — CID 135028923

IUPAC1-(1-benzothiophen-2-yl)-2-(5-methoxy-1-methylindol-3-yl)ethane-1,2-dione
SMILESCOc1ccc2c(c1)c(C(=O)C(=O)c1cc3ccccc3s1)cn2C
InChIInChI=1S/C20H15NO3S/c1-21-11-15(14-10-13(24-2)7-8-16(14)21)19(22)20(23)18-9-12-5-3-4-6-17(12)25-18/h3-11H,1-2H3
InChIKeySMEXRCPOABBDJO-UHFFFAOYSA-N
MW349.41 g/mol
LogP4.47
Rot. Bonds4

About 1-(1-benzothiophen-2-yl)-2-(5-methoxy-1-methylindol-3-yl)ethane-1,2-dione

1-(1-benzothiophen-2-yl)-2-(5-methoxy-1-methylindol-3-yl)ethane-1,2-dione (PubChem CID 135028923) has the molecular formula C20H15NO3S and a molecular weight of 349.41 g/mol. Its IUPAC name is 1-(1-benzothiophen-2-yl)-2-(5-methoxy-1-methylindol-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(1-benzothiophen-2-yl)-2-(5-methoxy-1-methylindol-3-yl)ethane-1,2-dione
PubChem CID135028923
Molecular FormulaC20H15NO3S
Molecular Weight349.41 g/mol
Exact Mass349.08
IUPAC Name1-(1-benzothiophen-2-yl)-2-(5-methoxy-1-methylindol-3-yl)ethane-1,2-dione
SMILESCOc1ccc2c(c1)c(C(=O)C(=O)c1cc3ccccc3s1)cn2C
InChIInChI=1S/C20H15NO3S/c1-21-11-15(14-10-13(24-2)7-8-16(14)21)19(22)20(23)18-9-12-5-3-4-6-17(12)25-18/h3-11H,1-2H3
InChIKeySMEXRCPOABBDJO-UHFFFAOYSA-N
XLogP4.47
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

Jwh 302
CID 11493740
Bis(1H-2-indolyl)methanone 16
CID 5330532
5-methoxy-1-methyl-1H-indole-3-carbaldehyde
CID 925973
N-(4-methoxyphenyl)-2-[3-(thiophen-2-ylcarbonyl)-1H-indol-1-yl]acetamide
CID 1088994
{1-[2-(4-fluorophenoxy)ethyl]-1H-indol-3-yl}(thiophen-2-yl)methanone
CID 3619432
{1-[2-(4-methylphenoxy)ethyl]-1H-indol-3-yl}(thiophen-2-yl)methanone
CID 5043397
{1-[2-(2,5-dimethylphenoxy)ethyl]-1H-indol-3-yl}(thiophen-2-yl)methanone
CID 5043514
(9Z)-9-[(5-methoxy-1H-indol-3-yl)methylidene]benzo[f][1]benzothiol-4-one
CID 16099000
1-[5-methoxy-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 71719484
[1-[(4-Methoxyphenyl)methyl]indol-3-yl]-(1,3-thiazol-2-yl)methanone
CID 168272242
1-[5-methoxy-2-methyl-1-(2-phenylethyl)-1H-indol-3-yl]ethanone
CID 762484
4-[3-Cyano-5-(thiophen-2-ylmethoxy)indol-1-yl]benzoic acid
CID 58437216

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-2-yl)-2-(5-methoxy-1-methylindol-3-yl)ethane-1,2-dione?
The IUPAC name of 1-(1-benzothiophen-2-yl)-2-(5-methoxy-1-methylindol-3-yl)ethane-1,2-dione (CID 135028923) is 1-(1-benzothiophen-2-yl)-2-(5-methoxy-1-methylindol-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(1-benzothiophen-2-yl)-2-(5-methoxy-1-methylindol-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-(1-benzothiophen-2-yl)-2-(5-methoxy-1-methylindol-3-yl)ethane-1,2-dione is COc1ccc2c(c1)c(C(=O)C(=O)c1cc3ccccc3s1)cn2C.
What is the InChIKey of 1-(1-benzothiophen-2-yl)-2-(5-methoxy-1-methylindol-3-yl)ethane-1,2-dione?
The InChIKey is SMEXRCPOABBDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO3S/c1-21-11-15(14-10-13(24-2)7-8-16(14)21)19(22)20(23)18-9-12-5-3-4-6-17(12)25-18/h3-11H,1-2H3.
What are the key properties of 1-(1-benzothiophen-2-yl)-2-(5-methoxy-1-methylindol-3-yl)ethane-1,2-dione?
1-(1-benzothiophen-2-yl)-2-(5-methoxy-1-methylindol-3-yl)ethane-1,2-dione has a molecular weight of 349.41 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-2-yl)-2-(5-methoxy-1-methylindol-3-yl)ethane-1,2-dione is sourced from PubChem (CID 135028923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).