3,3-diethyl-1-[[4-(4-fluorophenyl)isoquinolin-3-yl]methyl]indol-2-one

C28H25FN2O — CID 126545083

IUPAC3,3-diethyl-1-[[4-(4-fluorophenyl)isoquinolin-3-yl]methyl]indol-2-one
SMILESCCC1(CC)C(=O)N(Cc2ncc3ccccc3c2-c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C28H25FN2O/c1-3-28(4-2)23-11-7-8-12-25(23)31(27(28)32)18-24-26(19-13-15-21(29)16-14-19)22-10-6-5-9-20(22)17-30-24/h5-17H,3-4,18H2,1-2H3
InChIKeyDQBPFKMUQKJBCI-UHFFFAOYSA-N
MW424.52 g/mol
LogP6.65
Rot. Bonds5

About 3,3-diethyl-1-[[4-(4-fluorophenyl)isoquinolin-3-yl]methyl]indol-2-one

3,3-diethyl-1-[[4-(4-fluorophenyl)isoquinolin-3-yl]methyl]indol-2-one (PubChem CID 126545083) has the molecular formula C28H25FN2O and a molecular weight of 424.52 g/mol. Its IUPAC name is 3,3-diethyl-1-[[4-(4-fluorophenyl)isoquinolin-3-yl]methyl]indol-2-one.

Molecular Properties

Compound Name3,3-diethyl-1-[[4-(4-fluorophenyl)isoquinolin-3-yl]methyl]indol-2-one
PubChem CID126545083
Molecular FormulaC28H25FN2O
Molecular Weight424.52 g/mol
Exact Mass424.20
IUPAC Name3,3-diethyl-1-[[4-(4-fluorophenyl)isoquinolin-3-yl]methyl]indol-2-one
SMILESCCC1(CC)C(=O)N(Cc2ncc3ccccc3c2-c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C28H25FN2O/c1-3-28(4-2)23-11-7-8-12-25(23)31(27(28)32)18-24-26(19-13-15-21(29)16-14-19)22-10-6-5-9-20(22)17-30-24/h5-17H,3-4,18H2,1-2H3
InChIKeyDQBPFKMUQKJBCI-UHFFFAOYSA-N
XLogP6.65
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.52
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-1-[[4-(4-fluorophenyl)isoquinolin-3-yl]methyl]indol-2-one?
The IUPAC name of 3,3-diethyl-1-[[4-(4-fluorophenyl)isoquinolin-3-yl]methyl]indol-2-one (CID 126545083) is 3,3-diethyl-1-[[4-(4-fluorophenyl)isoquinolin-3-yl]methyl]indol-2-one.
What is the SMILES notation for 3,3-diethyl-1-[[4-(4-fluorophenyl)isoquinolin-3-yl]methyl]indol-2-one?
The canonical SMILES for 3,3-diethyl-1-[[4-(4-fluorophenyl)isoquinolin-3-yl]methyl]indol-2-one is CCC1(CC)C(=O)N(Cc2ncc3ccccc3c2-c2ccc(F)cc2)c2ccccc21.
What is the InChIKey of 3,3-diethyl-1-[[4-(4-fluorophenyl)isoquinolin-3-yl]methyl]indol-2-one?
The InChIKey is DQBPFKMUQKJBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O/c1-3-28(4-2)23-11-7-8-12-25(23)31(27(28)32)18-24-26(19-13-15-21(29)16-14-19)22-10-6-5-9-20(22)17-30-24/h5-17H,3-4,18H2,1-2H3.
What are the key properties of 3,3-diethyl-1-[[4-(4-fluorophenyl)isoquinolin-3-yl]methyl]indol-2-one?
3,3-diethyl-1-[[4-(4-fluorophenyl)isoquinolin-3-yl]methyl]indol-2-one has a molecular weight of 424.52 g/mol, XLogP of 6.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-1-[[4-(4-fluorophenyl)isoquinolin-3-yl]methyl]indol-2-one is sourced from PubChem (CID 126545083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).