6-[2-(dimethylamino)ethyl]-1-methyl-3-(4-methyl-2,3-dihydro-1H-inden-1-yl)-4-(trifluoromethyl)quinolin-2-one

C25H27F3N2O — CID 177027649

IUPAC6-[2-(dimethylamino)ethyl]-1-methyl-3-(4-methyl-2,3-dihydro-1H-inden-1-yl)-4-(trifluoromethyl)quinolin-2-one
SMILESCc1cccc2c1CCC2c1c(C(F)(F)F)c2cc(CCN(C)C)ccc2n(C)c1=O
InChIInChI=1S/C25H27F3N2O/c1-15-6-5-7-18-17(15)9-10-19(18)22-23(25(26,27)28)20-14-16(12-13-29(2)3)8-11-21(20)30(4)24(22)31/h5-8,11,14,19H,9-10,12-13H2,1-4H3
InChIKeyKXODMQHFDVPIPP-UHFFFAOYSA-N
MW428.50 g/mol
LogP5.05
Rot. Bonds4

About 6-[2-(dimethylamino)ethyl]-1-methyl-3-(4-methyl-2,3-dihydro-1H-inden-1-yl)-4-(trifluoromethyl)quinolin-2-one

6-[2-(dimethylamino)ethyl]-1-methyl-3-(4-methyl-2,3-dihydro-1H-inden-1-yl)-4-(trifluoromethyl)quinolin-2-one (PubChem CID 177027649) has the molecular formula C25H27F3N2O and a molecular weight of 428.50 g/mol. Its IUPAC name is 6-[2-(dimethylamino)ethyl]-1-methyl-3-(4-methyl-2,3-dihydro-1H-inden-1-yl)-4-(trifluoromethyl)quinolin-2-one.

Molecular Properties

Compound Name6-[2-(dimethylamino)ethyl]-1-methyl-3-(4-methyl-2,3-dihydro-1H-inden-1-yl)-4-(trifluoromethyl)quinolin-2-one
PubChem CID177027649
Molecular FormulaC25H27F3N2O
Molecular Weight428.50 g/mol
Exact Mass428.21
IUPAC Name6-[2-(dimethylamino)ethyl]-1-methyl-3-(4-methyl-2,3-dihydro-1H-inden-1-yl)-4-(trifluoromethyl)quinolin-2-one
SMILESCc1cccc2c1CCC2c1c(C(F)(F)F)c2cc(CCN(C)C)ccc2n(C)c1=O
InChIInChI=1S/C25H27F3N2O/c1-15-6-5-7-18-17(15)9-10-19(18)22-23(25(26,27)28)20-14-16(12-13-29(2)3)8-11-21(20)30(4)24(22)31/h5-8,11,14,19H,9-10,12-13H2,1-4H3
InChIKeyKXODMQHFDVPIPP-UHFFFAOYSA-N
XLogP5.05
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.50
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(dimethylamino)ethyl]-1-methyl-3-(4-methyl-2,3-dihydro-1H-inden-1-yl)-4-(trifluoromethyl)quinolin-2-one?
The IUPAC name of 6-[2-(dimethylamino)ethyl]-1-methyl-3-(4-methyl-2,3-dihydro-1H-inden-1-yl)-4-(trifluoromethyl)quinolin-2-one (CID 177027649) is 6-[2-(dimethylamino)ethyl]-1-methyl-3-(4-methyl-2,3-dihydro-1H-inden-1-yl)-4-(trifluoromethyl)quinolin-2-one.
What is the SMILES notation for 6-[2-(dimethylamino)ethyl]-1-methyl-3-(4-methyl-2,3-dihydro-1H-inden-1-yl)-4-(trifluoromethyl)quinolin-2-one?
The canonical SMILES for 6-[2-(dimethylamino)ethyl]-1-methyl-3-(4-methyl-2,3-dihydro-1H-inden-1-yl)-4-(trifluoromethyl)quinolin-2-one is Cc1cccc2c1CCC2c1c(C(F)(F)F)c2cc(CCN(C)C)ccc2n(C)c1=O.
What is the InChIKey of 6-[2-(dimethylamino)ethyl]-1-methyl-3-(4-methyl-2,3-dihydro-1H-inden-1-yl)-4-(trifluoromethyl)quinolin-2-one?
The InChIKey is KXODMQHFDVPIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N2O/c1-15-6-5-7-18-17(15)9-10-19(18)22-23(25(26,27)28)20-14-16(12-13-29(2)3)8-11-21(20)30(4)24(22)31/h5-8,11,14,19H,9-10,12-13H2,1-4H3.
What are the key properties of 6-[2-(dimethylamino)ethyl]-1-methyl-3-(4-methyl-2,3-dihydro-1H-inden-1-yl)-4-(trifluoromethyl)quinolin-2-one?
6-[2-(dimethylamino)ethyl]-1-methyl-3-(4-methyl-2,3-dihydro-1H-inden-1-yl)-4-(trifluoromethyl)quinolin-2-one has a molecular weight of 428.50 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(dimethylamino)ethyl]-1-methyl-3-(4-methyl-2,3-dihydro-1H-inden-1-yl)-4-(trifluoromethyl)quinolin-2-one is sourced from PubChem (CID 177027649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).