2,3-dihydroindol-1-yl-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone

C24H21FN2O3S — CID 47005189

IUPAC2,3-dihydroindol-1-yl-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone
SMILESO=C(C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1)N1CCc2ccccc21
InChIInChI=1S/C24H21FN2O3S/c25-20-9-11-21(12-10-20)31(29,30)27-16-19-7-2-1-6-18(19)15-23(27)24(28)26-14-13-17-5-3-4-8-22(17)26/h1-12,23H,13-16H2
InChIKeySATUNNCZIZJGCO-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.53
Rot. Bonds3

About 2,3-dihydroindol-1-yl-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone

2,3-dihydroindol-1-yl-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone (PubChem CID 47005189) has the molecular formula C24H21FN2O3S and a molecular weight of 436.51 g/mol. Its IUPAC name is 2,3-dihydroindol-1-yl-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone.

Molecular Properties

Compound Name2,3-dihydroindol-1-yl-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone
PubChem CID47005189
Molecular FormulaC24H21FN2O3S
Molecular Weight436.51 g/mol
Exact Mass436.13
IUPAC Name2,3-dihydroindol-1-yl-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone
SMILESO=C(C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1)N1CCc2ccccc21
InChIInChI=1S/C24H21FN2O3S/c25-20-9-11-21(12-10-20)31(29,30)27-16-19-7-2-1-6-18(19)15-23(27)24(28)26-14-13-17-5-3-4-8-22(17)26/h1-12,23H,13-16H2
InChIKeySATUNNCZIZJGCO-UHFFFAOYSA-N
XLogP3.53
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dihydro-2H-quinolin-1-yl-[(3R)-2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 2348496
(3S)-2-(4-fluorophenyl)sulfonyl-N-naphthalen-1-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 1129371
[(3S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 41063395
(3R)-N-[2-(4-fluorophenyl)ethyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2222183
2-(4-fluorophenyl)sulfonyl-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53091362
N-(2-cyanopropan-2-yl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2904268
(3S)-N-(2,4-dimethylphenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 992926
(3R)-N-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 40816785
(3S)-N-(3,5-dimethoxyphenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 40837264
(3S)-N-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 126805652
2-(4-fluorophenyl)sulfonyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3934589
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(3R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 2304459

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroindol-1-yl-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
The IUPAC name of 2,3-dihydroindol-1-yl-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone (CID 47005189) is 2,3-dihydroindol-1-yl-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone.
What is the SMILES notation for 2,3-dihydroindol-1-yl-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
The canonical SMILES for 2,3-dihydroindol-1-yl-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone is O=C(C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1)N1CCc2ccccc21.
What is the InChIKey of 2,3-dihydroindol-1-yl-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
The InChIKey is SATUNNCZIZJGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O3S/c25-20-9-11-21(12-10-20)31(29,30)27-16-19-7-2-1-6-18(19)15-23(27)24(28)26-14-13-17-5-3-4-8-22(17)26/h1-12,23H,13-16H2.
What are the key properties of 2,3-dihydroindol-1-yl-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
2,3-dihydroindol-1-yl-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone has a molecular weight of 436.51 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroindol-1-yl-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone is sourced from PubChem (CID 47005189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).