(3R,4S)-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-7-(trifluoromethyl)-3,4-dihydro-1H-quinolin-3-ol

C22H23F3N2O — CID 53323658

IUPAC(3R,4S)-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-7-(trifluoromethyl)-3,4-dihydro-1H-quinolin-3-ol
SMILESCc1c2c(cc(-c3cccc4cc[nH]c34)c1C(F)(F)F)[C@H](C)[C@@H](O)C(C)(C)N2
InChIInChI=1S/C22H23F3N2O/c1-11-15-10-16(14-7-5-6-13-8-9-26-19(13)14)17(22(23,24)25)12(2)18(15)27-21(3,4)20(11)28/h5-11,20,26-28H,1-4H3/t11-,20+/m0/s1
InChIKeyZMOSJMQBESNCHA-PRWKNARSSA-N
MW388.43 g/mol
LogP5.83
Rot. Bonds1

About (3R,4S)-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-7-(trifluoromethyl)-3,4-dihydro-1H-quinolin-3-ol

(3R,4S)-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-7-(trifluoromethyl)-3,4-dihydro-1H-quinolin-3-ol (PubChem CID 53323658) has the molecular formula C22H23F3N2O and a molecular weight of 388.43 g/mol. Its IUPAC name is (3R,4S)-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-7-(trifluoromethyl)-3,4-dihydro-1H-quinolin-3-ol.

Molecular Properties

Compound Name(3R,4S)-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-7-(trifluoromethyl)-3,4-dihydro-1H-quinolin-3-ol
PubChem CID53323658
Molecular FormulaC22H23F3N2O
Molecular Weight388.43 g/mol
Exact Mass388.18
IUPAC Name(3R,4S)-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-7-(trifluoromethyl)-3,4-dihydro-1H-quinolin-3-ol
SMILESCc1c2c(cc(-c3cccc4cc[nH]c34)c1C(F)(F)F)[C@H](C)[C@@H](O)C(C)(C)N2
InChIInChI=1S/C22H23F3N2O/c1-11-15-10-16(14-7-5-6-13-8-9-26-19(13)14)17(22(23,24)25)12(2)18(15)27-21(3,4)20(11)28/h5-11,20,26-28H,1-4H3/t11-,20+/m0/s1
InChIKeyZMOSJMQBESNCHA-PRWKNARSSA-N
XLogP5.83
TPSA48.05 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.43
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-7-(trifluoromethyl)-3,4-dihydro-1H-quinolin-3-ol?
The IUPAC name of (3R,4S)-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-7-(trifluoromethyl)-3,4-dihydro-1H-quinolin-3-ol (CID 53323658) is (3R,4S)-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-7-(trifluoromethyl)-3,4-dihydro-1H-quinolin-3-ol.
What is the SMILES notation for (3R,4S)-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-7-(trifluoromethyl)-3,4-dihydro-1H-quinolin-3-ol?
The canonical SMILES for (3R,4S)-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-7-(trifluoromethyl)-3,4-dihydro-1H-quinolin-3-ol is Cc1c2c(cc(-c3cccc4cc[nH]c34)c1C(F)(F)F)[C@H](C)[C@@H](O)C(C)(C)N2.
What is the InChIKey of (3R,4S)-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-7-(trifluoromethyl)-3,4-dihydro-1H-quinolin-3-ol?
The InChIKey is ZMOSJMQBESNCHA-PRWKNARSSA-N. The full InChI is InChI=1S/C22H23F3N2O/c1-11-15-10-16(14-7-5-6-13-8-9-26-19(13)14)17(22(23,24)25)12(2)18(15)27-21(3,4)20(11)28/h5-11,20,26-28H,1-4H3/t11-,20+/m0/s1.
What are the key properties of (3R,4S)-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-7-(trifluoromethyl)-3,4-dihydro-1H-quinolin-3-ol?
(3R,4S)-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-7-(trifluoromethyl)-3,4-dihydro-1H-quinolin-3-ol has a molecular weight of 388.43 g/mol, XLogP of 5.83, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-7-(trifluoromethyl)-3,4-dihydro-1H-quinolin-3-ol is sourced from PubChem (CID 53323658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).