(1R)-2-[(3-fluorophenyl)methylsulfonyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline

C24H21FN2O2S — CID 25258653

IUPAC(1R)-2-[(3-fluorophenyl)methylsulfonyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(Cc1cccc(F)c1)N1CCc2ccccc2[C@@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C24H21FN2O2S/c25-19-8-5-6-17(14-19)16-30(28,29)27-13-12-18-7-1-2-9-20(18)24(27)22-15-26-23-11-4-3-10-21(22)23/h1-11,14-15,24,26H,12-13,16H2/t24-/m1/s1
InChIKeyRPESNDKRCUNIGV-XMMPIXPASA-N
MW420.51 g/mol
LogP4.78
Rot. Bonds4

About (1R)-2-[(3-fluorophenyl)methylsulfonyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline

(1R)-2-[(3-fluorophenyl)methylsulfonyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline (PubChem CID 25258653) has the molecular formula C24H21FN2O2S and a molecular weight of 420.51 g/mol. Its IUPAC name is (1R)-2-[(3-fluorophenyl)methylsulfonyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(1R)-2-[(3-fluorophenyl)methylsulfonyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline
PubChem CID25258653
Molecular FormulaC24H21FN2O2S
Molecular Weight420.51 g/mol
Exact Mass420.13
IUPAC Name(1R)-2-[(3-fluorophenyl)methylsulfonyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(Cc1cccc(F)c1)N1CCc2ccccc2[C@@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C24H21FN2O2S/c25-19-8-5-6-17(14-19)16-30(28,29)27-13-12-18-7-1-2-9-20(18)24(27)22-15-26-23-11-4-3-10-21(22)23/h1-11,14-15,24,26H,12-13,16H2/t24-/m1/s1
InChIKeyRPESNDKRCUNIGV-XMMPIXPASA-N
XLogP4.78
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-(1H-indol-3-yl)-2-[(3-methylphenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline
CID 134294091
2-ethylsulfonyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline
CID 110661445
1-(1H-indol-3-yl)-2-[(3-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 162399611
(1R)-2-benzylsulfonyl-1-(1H-indol-3-yl)-6-(1-methylpiperidin-4-yl)-1,3-dihydroisoindole
CID 164562151
2-[(3-methylphenyl)methylsulfonyl]-1-pyridin-4-yl-3,4-dihydro-1H-isoquinoline
CID 110400681
N-[(3-fluorophenyl)methyl]-2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 93076157
(1R)-2-benzylsulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline
CID 153432800
1-[1-(3-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(5-fluoro-1H-indol-3-yl)ethanone
CID 141315133
N-[(3-fluorophenyl)methyl]-4-oxo-4-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butanamide
CID 129384265
N-[(3-fluorophenyl)methyl]-2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 93076203
4-cyclopropylidene-1-[(3-fluorophenyl)methylsulfonyl]piperidine
CID 121187196
N-[(3-fluorophenyl)methyl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]-N-methylpropanamide
CID 42931732

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[(3-fluorophenyl)methylsulfonyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (1R)-2-[(3-fluorophenyl)methylsulfonyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline (CID 25258653) is (1R)-2-[(3-fluorophenyl)methylsulfonyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (1R)-2-[(3-fluorophenyl)methylsulfonyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (1R)-2-[(3-fluorophenyl)methylsulfonyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline is O=S(=O)(Cc1cccc(F)c1)N1CCc2ccccc2[C@@H]1c1c[nH]c2ccccc12.
What is the InChIKey of (1R)-2-[(3-fluorophenyl)methylsulfonyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is RPESNDKRCUNIGV-XMMPIXPASA-N. The full InChI is InChI=1S/C24H21FN2O2S/c25-19-8-5-6-17(14-19)16-30(28,29)27-13-12-18-7-1-2-9-20(18)24(27)22-15-26-23-11-4-3-10-21(22)23/h1-11,14-15,24,26H,12-13,16H2/t24-/m1/s1.
What are the key properties of (1R)-2-[(3-fluorophenyl)methylsulfonyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline?
(1R)-2-[(3-fluorophenyl)methylsulfonyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 420.51 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[(3-fluorophenyl)methylsulfonyl]-1-(1H-indol-3-yl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 25258653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).