3-benzyl-4-[3-[(1-methylindol-7-yl)methoxy]phenyl]-8-(trifluoromethyl)cinnoline

C32H24F3N3O — CID 11856960

IUPAC3-benzyl-4-[3-[(1-methylindol-7-yl)methoxy]phenyl]-8-(trifluoromethyl)cinnoline
SMILESCn1ccc2cccc(COc3cccc(-c4c(Cc5ccccc5)nnc5c(C(F)(F)F)cccc45)c3)c21
InChIInChI=1S/C32H24F3N3O/c1-38-17-16-22-10-5-12-24(31(22)38)20-39-25-13-6-11-23(19-25)29-26-14-7-15-27(32(33,34)35)30(26)37-36-28(29)18-21-8-3-2-4-9-21/h2-17,19H,18,20H2,1H3
InChIKeyQJFZBMOXZHRSFQ-UHFFFAOYSA-N
MW523.56 g/mol
LogP7.98
Rot. Bonds6

About 3-benzyl-4-[3-[(1-methylindol-7-yl)methoxy]phenyl]-8-(trifluoromethyl)cinnoline

3-benzyl-4-[3-[(1-methylindol-7-yl)methoxy]phenyl]-8-(trifluoromethyl)cinnoline (PubChem CID 11856960) has the molecular formula C32H24F3N3O and a molecular weight of 523.56 g/mol. Its IUPAC name is 3-benzyl-4-[3-[(1-methylindol-7-yl)methoxy]phenyl]-8-(trifluoromethyl)cinnoline.

Molecular Properties

Compound Name3-benzyl-4-[3-[(1-methylindol-7-yl)methoxy]phenyl]-8-(trifluoromethyl)cinnoline
PubChem CID11856960
Molecular FormulaC32H24F3N3O
Molecular Weight523.56 g/mol
Exact Mass523.19
IUPAC Name3-benzyl-4-[3-[(1-methylindol-7-yl)methoxy]phenyl]-8-(trifluoromethyl)cinnoline
SMILESCn1ccc2cccc(COc3cccc(-c4c(Cc5ccccc5)nnc5c(C(F)(F)F)cccc45)c3)c21
InChIInChI=1S/C32H24F3N3O/c1-38-17-16-22-10-5-12-24(31(22)38)20-39-25-13-6-11-23(19-25)29-26-14-7-15-27(32(33,34)35)30(26)37-36-28(29)18-21-8-3-2-4-9-21/h2-17,19H,18,20H2,1H3
InChIKeyQJFZBMOXZHRSFQ-UHFFFAOYSA-N
XLogP7.98
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.56
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[3-[(1-methylindol-7-yl)methoxy]phenyl]-8-(trifluoromethyl)cinnoline?
The IUPAC name of 3-benzyl-4-[3-[(1-methylindol-7-yl)methoxy]phenyl]-8-(trifluoromethyl)cinnoline (CID 11856960) is 3-benzyl-4-[3-[(1-methylindol-7-yl)methoxy]phenyl]-8-(trifluoromethyl)cinnoline.
What is the SMILES notation for 3-benzyl-4-[3-[(1-methylindol-7-yl)methoxy]phenyl]-8-(trifluoromethyl)cinnoline?
The canonical SMILES for 3-benzyl-4-[3-[(1-methylindol-7-yl)methoxy]phenyl]-8-(trifluoromethyl)cinnoline is Cn1ccc2cccc(COc3cccc(-c4c(Cc5ccccc5)nnc5c(C(F)(F)F)cccc45)c3)c21.
What is the InChIKey of 3-benzyl-4-[3-[(1-methylindol-7-yl)methoxy]phenyl]-8-(trifluoromethyl)cinnoline?
The InChIKey is QJFZBMOXZHRSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F3N3O/c1-38-17-16-22-10-5-12-24(31(22)38)20-39-25-13-6-11-23(19-25)29-26-14-7-15-27(32(33,34)35)30(26)37-36-28(29)18-21-8-3-2-4-9-21/h2-17,19H,18,20H2,1H3.
What are the key properties of 3-benzyl-4-[3-[(1-methylindol-7-yl)methoxy]phenyl]-8-(trifluoromethyl)cinnoline?
3-benzyl-4-[3-[(1-methylindol-7-yl)methoxy]phenyl]-8-(trifluoromethyl)cinnoline has a molecular weight of 523.56 g/mol, XLogP of 7.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-[3-[(1-methylindol-7-yl)methoxy]phenyl]-8-(trifluoromethyl)cinnoline is sourced from PubChem (CID 11856960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).