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

C25H21F3N2O2S — CID 25258877

IUPAC(1R)-1-(1H-indol-3-yl)-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(Cc1ccccc1C(F)(F)F)N1CCc2ccccc2[C@@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C25H21F3N2O2S/c26-25(27,28)22-11-5-2-8-18(22)16-33(31,32)30-14-13-17-7-1-3-9-19(17)24(30)21-15-29-23-12-6-4-10-20(21)23/h1-12,15,24,29H,13-14,16H2/t24-/m1/s1
InChIKeyFAHVGFLMRZMGOP-XMMPIXPASA-N
MW470.52 g/mol
LogP5.66
Rot. Bonds4

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

(1R)-1-(1H-indol-3-yl)-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 25258877) has the molecular formula C25H21F3N2O2S and a molecular weight of 470.52 g/mol. Its IUPAC name is (1R)-1-(1H-indol-3-yl)-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(1R)-1-(1H-indol-3-yl)-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline
PubChem CID25258877
Molecular FormulaC25H21F3N2O2S
Molecular Weight470.52 g/mol
Exact Mass470.13
IUPAC Name(1R)-1-(1H-indol-3-yl)-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(Cc1ccccc1C(F)(F)F)N1CCc2ccccc2[C@@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C25H21F3N2O2S/c26-25(27,28)22-11-5-2-8-18(22)16-33(31,32)30-14-13-17-7-1-3-9-19(17)24(30)21-15-29-23-12-6-4-10-20(21)23/h1-12,15,24,29H,13-14,16H2/t24-/m1/s1
InChIKeyFAHVGFLMRZMGOP-XMMPIXPASA-N
XLogP5.66
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.52
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(1H-indol-3-yl)-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (1R)-1-(1H-indol-3-yl)-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline (CID 25258877) is (1R)-1-(1H-indol-3-yl)-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (1R)-1-(1H-indol-3-yl)-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (1R)-1-(1H-indol-3-yl)-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline is O=S(=O)(Cc1ccccc1C(F)(F)F)N1CCc2ccccc2[C@@H]1c1c[nH]c2ccccc12.
What is the InChIKey of (1R)-1-(1H-indol-3-yl)-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is FAHVGFLMRZMGOP-XMMPIXPASA-N. The full InChI is InChI=1S/C25H21F3N2O2S/c26-25(27,28)22-11-5-2-8-18(22)16-33(31,32)30-14-13-17-7-1-3-9-19(17)24(30)21-15-29-23-12-6-4-10-20(21)23/h1-12,15,24,29H,13-14,16H2/t24-/m1/s1.
What are the key properties of (1R)-1-(1H-indol-3-yl)-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline?
(1R)-1-(1H-indol-3-yl)-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 470.52 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(1H-indol-3-yl)-2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 25258877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).