1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(thiophene-2-carbonyl)indol-1-yl]ethanone

C24H20N2O2S — CID 2203239

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(thiophene-2-carbonyl)indol-1-yl]ethanone
SMILESO=C(c1cccs1)c1cn(CC(=O)N2CCc3ccccc3C2)c2ccccc12
InChIInChI=1S/C24H20N2O2S/c27-23(25-12-11-17-6-1-2-7-18(17)14-25)16-26-15-20(19-8-3-4-9-21(19)26)24(28)22-10-5-13-29-22/h1-10,13,15H,11-12,14,16H2
InChIKeyWRFSPYPJBBKAOV-UHFFFAOYSA-N
MW400.50 g/mol
LogP4.52
Rot. Bonds4

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(thiophene-2-carbonyl)indol-1-yl]ethanone

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(thiophene-2-carbonyl)indol-1-yl]ethanone (PubChem CID 2203239) has the molecular formula C24H20N2O2S and a molecular weight of 400.50 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(thiophene-2-carbonyl)indol-1-yl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(thiophene-2-carbonyl)indol-1-yl]ethanone
PubChem CID2203239
Molecular FormulaC24H20N2O2S
Molecular Weight400.50 g/mol
Exact Mass400.12
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(thiophene-2-carbonyl)indol-1-yl]ethanone
SMILESO=C(c1cccs1)c1cn(CC(=O)N2CCc3ccccc3C2)c2ccccc12
InChIInChI=1S/C24H20N2O2S/c27-23(25-12-11-17-6-1-2-7-18(17)14-25)16-26-15-20(19-8-3-4-9-21(19)26)24(28)22-10-5-13-29-22/h1-10,13,15H,11-12,14,16H2
InChIKeyWRFSPYPJBBKAOV-UHFFFAOYSA-N
XLogP4.52
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(thiophene-2-carbonyl)indol-1-yl]ethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(thiophene-2-carbonyl)indol-1-yl]ethanone (CID 2203239) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(thiophene-2-carbonyl)indol-1-yl]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(thiophene-2-carbonyl)indol-1-yl]ethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(thiophene-2-carbonyl)indol-1-yl]ethanone is O=C(c1cccs1)c1cn(CC(=O)N2CCc3ccccc3C2)c2ccccc12.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(thiophene-2-carbonyl)indol-1-yl]ethanone?
The InChIKey is WRFSPYPJBBKAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O2S/c27-23(25-12-11-17-6-1-2-7-18(17)14-25)16-26-15-20(19-8-3-4-9-21(19)26)24(28)22-10-5-13-29-22/h1-10,13,15H,11-12,14,16H2.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(thiophene-2-carbonyl)indol-1-yl]ethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(thiophene-2-carbonyl)indol-1-yl]ethanone has a molecular weight of 400.50 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(thiophene-2-carbonyl)indol-1-yl]ethanone is sourced from PubChem (CID 2203239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).