1-[2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-2-methyl-2,3-dihydroindole-5-sulfonamide

C21H24FN3O3S — CID 86959289

IUPAC1-[2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-2-methyl-2,3-dihydroindole-5-sulfonamide
SMILESCC1c2cc(F)ccc2CCN1CC(=O)N1c2ccc(S(N)(=O)=O)cc2CC1C
InChIInChI=1S/C21H24FN3O3S/c1-13-9-16-10-18(29(23,27)28)5-6-20(16)25(13)21(26)12-24-8-7-15-3-4-17(22)11-19(15)14(24)2/h3-6,10-11,13-14H,7-9,12H2,1-2H3,(H2,23,27,28)
InChIKeyQXVYPWKUGVNYGV-UHFFFAOYSA-N
MW417.51 g/mol
LogP2.37
Rot. Bonds3

About 1-[2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-2-methyl-2,3-dihydroindole-5-sulfonamide

1-[2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-2-methyl-2,3-dihydroindole-5-sulfonamide (PubChem CID 86959289) has the molecular formula C21H24FN3O3S and a molecular weight of 417.51 g/mol. Its IUPAC name is 1-[2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-2-methyl-2,3-dihydroindole-5-sulfonamide.

Molecular Properties

Compound Name1-[2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-2-methyl-2,3-dihydroindole-5-sulfonamide
PubChem CID86959289
Molecular FormulaC21H24FN3O3S
Molecular Weight417.51 g/mol
Exact Mass417.15
IUPAC Name1-[2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-2-methyl-2,3-dihydroindole-5-sulfonamide
SMILESCC1c2cc(F)ccc2CCN1CC(=O)N1c2ccc(S(N)(=O)=O)cc2CC1C
InChIInChI=1S/C21H24FN3O3S/c1-13-9-16-10-18(29(23,27)28)5-6-20(16)25(13)21(26)12-24-8-7-15-3-4-17(22)11-19(15)14(24)2/h3-6,10-11,13-14H,7-9,12H2,1-2H3,(H2,23,27,28)
InChIKeyQXVYPWKUGVNYGV-UHFFFAOYSA-N
XLogP2.37
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-2-methyl-2,3-dihydroindole-5-sulfonamide?
The IUPAC name of 1-[2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-2-methyl-2,3-dihydroindole-5-sulfonamide (CID 86959289) is 1-[2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-2-methyl-2,3-dihydroindole-5-sulfonamide.
What is the SMILES notation for 1-[2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-2-methyl-2,3-dihydroindole-5-sulfonamide?
The canonical SMILES for 1-[2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-2-methyl-2,3-dihydroindole-5-sulfonamide is CC1c2cc(F)ccc2CCN1CC(=O)N1c2ccc(S(N)(=O)=O)cc2CC1C.
What is the InChIKey of 1-[2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-2-methyl-2,3-dihydroindole-5-sulfonamide?
The InChIKey is QXVYPWKUGVNYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O3S/c1-13-9-16-10-18(29(23,27)28)5-6-20(16)25(13)21(26)12-24-8-7-15-3-4-17(22)11-19(15)14(24)2/h3-6,10-11,13-14H,7-9,12H2,1-2H3,(H2,23,27,28).
What are the key properties of 1-[2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-2-methyl-2,3-dihydroindole-5-sulfonamide?
1-[2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-2-methyl-2,3-dihydroindole-5-sulfonamide has a molecular weight of 417.51 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-2-methyl-2,3-dihydroindole-5-sulfonamide is sourced from PubChem (CID 86959289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).