(3R,4S)-5,7,8-trifluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol

C20H19F3N2O — CID 53317031

IUPAC(3R,4S)-5,7,8-trifluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol
SMILESC[C@H]1c2c(F)c(-c3cccc4cc[nH]c34)c(F)c(F)c2NC(C)(C)[C@@H]1O
InChIInChI=1S/C20H19F3N2O/c1-9-12-14(21)13(11-6-4-5-10-7-8-24-17(10)11)15(22)16(23)18(12)25-20(2,3)19(9)26/h4-9,19,24-26H,1-3H3/t9-,19+/m0/s1
InChIKeyXRYJPXTUVITKHR-ZRNGKTOUSA-N
MW360.38 g/mol
LogP4.92
Rot. Bonds1

About (3R,4S)-5,7,8-trifluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol

(3R,4S)-5,7,8-trifluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol (PubChem CID 53317031) has the molecular formula C20H19F3N2O and a molecular weight of 360.38 g/mol. Its IUPAC name is (3R,4S)-5,7,8-trifluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol.

Molecular Properties

Compound Name(3R,4S)-5,7,8-trifluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol
PubChem CID53317031
Molecular FormulaC20H19F3N2O
Molecular Weight360.38 g/mol
Exact Mass360.14
IUPAC Name(3R,4S)-5,7,8-trifluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol
SMILESC[C@H]1c2c(F)c(-c3cccc4cc[nH]c34)c(F)c(F)c2NC(C)(C)[C@@H]1O
InChIInChI=1S/C20H19F3N2O/c1-9-12-14(21)13(11-6-4-5-10-7-8-24-17(10)11)15(22)16(23)18(12)25-20(2,3)19(9)26/h4-9,19,24-26H,1-3H3/t9-,19+/m0/s1
InChIKeyXRYJPXTUVITKHR-ZRNGKTOUSA-N
XLogP4.92
TPSA48.05 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-5,7,8-trifluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol?
The IUPAC name of (3R,4S)-5,7,8-trifluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol (CID 53317031) is (3R,4S)-5,7,8-trifluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol.
What is the SMILES notation for (3R,4S)-5,7,8-trifluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol?
The canonical SMILES for (3R,4S)-5,7,8-trifluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol is C[C@H]1c2c(F)c(-c3cccc4cc[nH]c34)c(F)c(F)c2NC(C)(C)[C@@H]1O.
What is the InChIKey of (3R,4S)-5,7,8-trifluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol?
The InChIKey is XRYJPXTUVITKHR-ZRNGKTOUSA-N. The full InChI is InChI=1S/C20H19F3N2O/c1-9-12-14(21)13(11-6-4-5-10-7-8-24-17(10)11)15(22)16(23)18(12)25-20(2,3)19(9)26/h4-9,19,24-26H,1-3H3/t9-,19+/m0/s1.
What are the key properties of (3R,4S)-5,7,8-trifluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol?
(3R,4S)-5,7,8-trifluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol has a molecular weight of 360.38 g/mol, XLogP of 4.92, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-5,7,8-trifluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol is sourced from PubChem (CID 53317031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).