6-fluoro-3-methyl-2-[1-methyl-7-[3-(trifluoromethyl)phenyl]indol-3-yl]quinoline-4-carboxylate

C27H17F4N2O2- — CID 91930952

IUPAC6-fluoro-3-methyl-2-[1-methyl-7-[3-(trifluoromethyl)phenyl]indol-3-yl]quinoline-4-carboxylate
SMILESCc1c(-c2cn(C)c3c(-c4cccc(C(F)(F)F)c4)cccc23)nc2ccc(F)cc2c1C(=O)[O-]
InChIInChI=1S/C27H18F4N2O2/c1-14-23(26(34)35)20-12-17(28)9-10-22(20)32-24(14)21-13-33(2)25-18(7-4-8-19(21)25)15-5-3-6-16(11-15)27(29,30)31/h3-13H,1-2H3,(H,34,35)/p-1
InChIKeyMQRXSIGEZYWGRK-UHFFFAOYSA-M
MW477.44 g/mol
LogP5.89
Rot. Bonds3

About 6-fluoro-3-methyl-2-[1-methyl-7-[3-(trifluoromethyl)phenyl]indol-3-yl]quinoline-4-carboxylate

6-fluoro-3-methyl-2-[1-methyl-7-[3-(trifluoromethyl)phenyl]indol-3-yl]quinoline-4-carboxylate (PubChem CID 91930952) has the molecular formula C27H17F4N2O2- and a molecular weight of 477.44 g/mol. Its IUPAC name is 6-fluoro-3-methyl-2-[1-methyl-7-[3-(trifluoromethyl)phenyl]indol-3-yl]quinoline-4-carboxylate.

Molecular Properties

Compound Name6-fluoro-3-methyl-2-[1-methyl-7-[3-(trifluoromethyl)phenyl]indol-3-yl]quinoline-4-carboxylate
PubChem CID91930952
Molecular FormulaC27H17F4N2O2-
Molecular Weight477.44 g/mol
Exact Mass477.12
IUPAC Name6-fluoro-3-methyl-2-[1-methyl-7-[3-(trifluoromethyl)phenyl]indol-3-yl]quinoline-4-carboxylate
SMILESCc1c(-c2cn(C)c3c(-c4cccc(C(F)(F)F)c4)cccc23)nc2ccc(F)cc2c1C(=O)[O-]
InChIInChI=1S/C27H18F4N2O2/c1-14-23(26(34)35)20-12-17(28)9-10-22(20)32-24(14)21-13-33(2)25-18(7-4-8-19(21)25)15-5-3-6-16(11-15)27(29,30)31/h3-13H,1-2H3,(H,34,35)/p-1
InChIKeyMQRXSIGEZYWGRK-UHFFFAOYSA-M
XLogP5.89
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.44
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-fluoro-3-methyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]quinoline-4-carboxylate
CID 91934812
sodium 6-fluoro-3-methyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]quinoline-4-carboxylate
CID 23673428
6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methylquinoline-4-carboxylate
CID 86309017
3-methyl-6-sulfo-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 87379849
methyl 3,6-dimethyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
CID 71203264
6-fluoro-3-methyl-2-(4-phenylbenzimidazol-1-yl)quinoline-4-carboxylate
CID 91930963
1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid
CID 59625707
2-methyl-3-[3-(trifluoromethyl)phenyl]benzoic acid
CID 53227606
6-chloro-7-methoxy-3-methyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 67383887
9-fluoro-3-(2-methylphenyl)-5,6-dihydrobenzo[c]acridine-7-carboxylate
CID 91930911
methyl 7-chloro-3-methyl-6-methylsulfanyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
CID 67384097
methyl 6-bromo-7-methoxy-3-methyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
CID 67384067

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-methyl-2-[1-methyl-7-[3-(trifluoromethyl)phenyl]indol-3-yl]quinoline-4-carboxylate?
The IUPAC name of 6-fluoro-3-methyl-2-[1-methyl-7-[3-(trifluoromethyl)phenyl]indol-3-yl]quinoline-4-carboxylate (CID 91930952) is 6-fluoro-3-methyl-2-[1-methyl-7-[3-(trifluoromethyl)phenyl]indol-3-yl]quinoline-4-carboxylate.
What is the SMILES notation for 6-fluoro-3-methyl-2-[1-methyl-7-[3-(trifluoromethyl)phenyl]indol-3-yl]quinoline-4-carboxylate?
The canonical SMILES for 6-fluoro-3-methyl-2-[1-methyl-7-[3-(trifluoromethyl)phenyl]indol-3-yl]quinoline-4-carboxylate is Cc1c(-c2cn(C)c3c(-c4cccc(C(F)(F)F)c4)cccc23)nc2ccc(F)cc2c1C(=O)[O-].
What is the InChIKey of 6-fluoro-3-methyl-2-[1-methyl-7-[3-(trifluoromethyl)phenyl]indol-3-yl]quinoline-4-carboxylate?
The InChIKey is MQRXSIGEZYWGRK-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H18F4N2O2/c1-14-23(26(34)35)20-12-17(28)9-10-22(20)32-24(14)21-13-33(2)25-18(7-4-8-19(21)25)15-5-3-6-16(11-15)27(29,30)31/h3-13H,1-2H3,(H,34,35)/p-1.
What are the key properties of 6-fluoro-3-methyl-2-[1-methyl-7-[3-(trifluoromethyl)phenyl]indol-3-yl]quinoline-4-carboxylate?
6-fluoro-3-methyl-2-[1-methyl-7-[3-(trifluoromethyl)phenyl]indol-3-yl]quinoline-4-carboxylate has a molecular weight of 477.44 g/mol, XLogP of 5.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-methyl-2-[1-methyl-7-[3-(trifluoromethyl)phenyl]indol-3-yl]quinoline-4-carboxylate is sourced from PubChem (CID 91930952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).