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

C21H22F2N2O — CID 68950784

IUPAC(3R,4S)-5,7-difluoro-2,2,4-trimethyl-6-(3-methyl-1H-indol-7-yl)-3,4-dihydro-1H-quinolin-3-ol
SMILESCc1c[nH]c2c(-c3c(F)cc4c(c3F)[C@H](C)[C@@H](O)C(C)(C)N4)cccc12
InChIInChI=1S/C21H22F2N2O/c1-10-9-24-19-12(10)6-5-7-13(19)17-14(22)8-15-16(18(17)23)11(2)20(26)21(3,4)25-15/h5-9,11,20,24-26H,1-4H3/t11-,20+/m0/s1
InChIKeyXNWJTTBETNIECI-PRWKNARSSA-N
MW356.42 g/mol
LogP5.09
Rot. Bonds1

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

(3R,4S)-5,7-difluoro-2,2,4-trimethyl-6-(3-methyl-1H-indol-7-yl)-3,4-dihydro-1H-quinolin-3-ol (PubChem CID 68950784) has the molecular formula C21H22F2N2O and a molecular weight of 356.42 g/mol. Its IUPAC name is (3R,4S)-5,7-difluoro-2,2,4-trimethyl-6-(3-methyl-1H-indol-7-yl)-3,4-dihydro-1H-quinolin-3-ol.

Molecular Properties

Compound Name(3R,4S)-5,7-difluoro-2,2,4-trimethyl-6-(3-methyl-1H-indol-7-yl)-3,4-dihydro-1H-quinolin-3-ol
PubChem CID68950784
Molecular FormulaC21H22F2N2O
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name(3R,4S)-5,7-difluoro-2,2,4-trimethyl-6-(3-methyl-1H-indol-7-yl)-3,4-dihydro-1H-quinolin-3-ol
SMILESCc1c[nH]c2c(-c3c(F)cc4c(c3F)[C@H](C)[C@@H](O)C(C)(C)N4)cccc12
InChIInChI=1S/C21H22F2N2O/c1-10-9-24-19-12(10)6-5-7-13(19)17-14(22)8-15-16(18(17)23)11(2)20(26)21(3,4)25-15/h5-9,11,20,24-26H,1-4H3/t11-,20+/m0/s1
InChIKeyXNWJTTBETNIECI-PRWKNARSSA-N
XLogP5.09
TPSA48.05 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.42
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-5,7-difluoro-2,2,4-trimethyl-6-(3-methyl-1H-indol-7-yl)-3,4-dihydro-1H-quinolin-3-ol?
The IUPAC name of (3R,4S)-5,7-difluoro-2,2,4-trimethyl-6-(3-methyl-1H-indol-7-yl)-3,4-dihydro-1H-quinolin-3-ol (CID 68950784) is (3R,4S)-5,7-difluoro-2,2,4-trimethyl-6-(3-methyl-1H-indol-7-yl)-3,4-dihydro-1H-quinolin-3-ol.
What is the SMILES notation for (3R,4S)-5,7-difluoro-2,2,4-trimethyl-6-(3-methyl-1H-indol-7-yl)-3,4-dihydro-1H-quinolin-3-ol?
The canonical SMILES for (3R,4S)-5,7-difluoro-2,2,4-trimethyl-6-(3-methyl-1H-indol-7-yl)-3,4-dihydro-1H-quinolin-3-ol is Cc1c[nH]c2c(-c3c(F)cc4c(c3F)[C@H](C)[C@@H](O)C(C)(C)N4)cccc12.
What is the InChIKey of (3R,4S)-5,7-difluoro-2,2,4-trimethyl-6-(3-methyl-1H-indol-7-yl)-3,4-dihydro-1H-quinolin-3-ol?
The InChIKey is XNWJTTBETNIECI-PRWKNARSSA-N. The full InChI is InChI=1S/C21H22F2N2O/c1-10-9-24-19-12(10)6-5-7-13(19)17-14(22)8-15-16(18(17)23)11(2)20(26)21(3,4)25-15/h5-9,11,20,24-26H,1-4H3/t11-,20+/m0/s1.
What are the key properties of (3R,4S)-5,7-difluoro-2,2,4-trimethyl-6-(3-methyl-1H-indol-7-yl)-3,4-dihydro-1H-quinolin-3-ol?
(3R,4S)-5,7-difluoro-2,2,4-trimethyl-6-(3-methyl-1H-indol-7-yl)-3,4-dihydro-1H-quinolin-3-ol has a molecular weight of 356.42 g/mol, XLogP of 5.09, 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-difluoro-2,2,4-trimethyl-6-(3-methyl-1H-indol-7-yl)-3,4-dihydro-1H-quinolin-3-ol is sourced from PubChem (CID 68950784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).