1-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3-dihydroindol-1-yl]propan-1-one

C20H22N2O3S — CID 3245309

IUPAC1-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3-dihydroindol-1-yl]propan-1-one
SMILESCCC(=O)N1CCc2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc21
InChIInChI=1S/C20H22N2O3S/c1-2-20(23)22-12-10-16-13-18(7-8-19(16)22)26(24,25)21-11-9-15-5-3-4-6-17(15)14-21/h3-8,13H,2,9-12,14H2,1H3
InChIKeyPHRRAPAMYJELEU-UHFFFAOYSA-N
MW370.47 g/mol
LogP2.73
Rot. Bonds3

About 1-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3-dihydroindol-1-yl]propan-1-one

1-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3-dihydroindol-1-yl]propan-1-one (PubChem CID 3245309) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is 1-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3-dihydroindol-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3-dihydroindol-1-yl]propan-1-one
PubChem CID3245309
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name1-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3-dihydroindol-1-yl]propan-1-one
SMILESCCC(=O)N1CCc2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc21
InChIInChI=1S/C20H22N2O3S/c1-2-20(23)22-12-10-16-13-18(7-8-19(16)22)26(24,25)21-11-9-15-5-3-4-6-17(15)14-21/h3-8,13H,2,9-12,14H2,1H3
InChIKeyPHRRAPAMYJELEU-UHFFFAOYSA-N
XLogP2.73
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3-dihydroindol-1-yl]propan-1-one?
The IUPAC name of 1-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3-dihydroindol-1-yl]propan-1-one (CID 3245309) is 1-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3-dihydroindol-1-yl]propan-1-one.
What is the SMILES notation for 1-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3-dihydroindol-1-yl]propan-1-one?
The canonical SMILES for 1-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3-dihydroindol-1-yl]propan-1-one is CCC(=O)N1CCc2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc21.
What is the InChIKey of 1-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3-dihydroindol-1-yl]propan-1-one?
The InChIKey is PHRRAPAMYJELEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-2-20(23)22-12-10-16-13-18(7-8-19(16)22)26(24,25)21-11-9-15-5-3-4-6-17(15)14-21/h3-8,13H,2,9-12,14H2,1H3.
What are the key properties of 1-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3-dihydroindol-1-yl]propan-1-one?
1-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3-dihydroindol-1-yl]propan-1-one has a molecular weight of 370.47 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3-dihydroindol-1-yl]propan-1-one is sourced from PubChem (CID 3245309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).