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

C25H21F3N2O2S — CID 25258880

IUPAC(1S)-1-(1H-indol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(Cc1ccc(C(F)(F)F)cc1)N1CCc2ccccc2[C@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C25H21F3N2O2S/c26-25(27,28)19-11-9-17(10-12-19)16-33(31,32)30-14-13-18-5-1-2-6-20(18)24(30)22-15-29-23-8-4-3-7-21(22)23/h1-12,15,24,29H,13-14,16H2/t24-/m0/s1
InChIKeyMHMHNRBLDMQEKR-DEOSSOPVSA-N
MW470.52 g/mol
LogP5.66
Rot. Bonds4

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

(1S)-1-(1H-indol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 25258880) has the molecular formula C25H21F3N2O2S and a molecular weight of 470.52 g/mol. Its IUPAC name is (1S)-1-(1H-indol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(1S)-1-(1H-indol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline
PubChem CID25258880
Molecular FormulaC25H21F3N2O2S
Molecular Weight470.52 g/mol
Exact Mass470.13
IUPAC Name(1S)-1-(1H-indol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(Cc1ccc(C(F)(F)F)cc1)N1CCc2ccccc2[C@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C25H21F3N2O2S/c26-25(27,28)19-11-9-17(10-12-19)16-33(31,32)30-14-13-18-5-1-2-6-20(18)24(30)22-15-29-23-8-4-3-7-21(22)23/h1-12,15,24,29H,13-14,16H2/t24-/m0/s1
InChIKeyMHMHNRBLDMQEKR-DEOSSOPVSA-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 (1S)-1-(1H-indol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (1S)-1-(1H-indol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline (CID 25258880) is (1S)-1-(1H-indol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (1S)-1-(1H-indol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (1S)-1-(1H-indol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline is O=S(=O)(Cc1ccc(C(F)(F)F)cc1)N1CCc2ccccc2[C@H]1c1c[nH]c2ccccc12.
What is the InChIKey of (1S)-1-(1H-indol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is MHMHNRBLDMQEKR-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H21F3N2O2S/c26-25(27,28)19-11-9-17(10-12-19)16-33(31,32)30-14-13-18-5-1-2-6-20(18)24(30)22-15-29-23-8-4-3-7-21(22)23/h1-12,15,24,29H,13-14,16H2/t24-/m0/s1.
What are the key properties of (1S)-1-(1H-indol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline?
(1S)-1-(1H-indol-3-yl)-2-[[4-(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 (1S)-1-(1H-indol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 25258880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).