6,7-dimethyl-3-[[methyl-[2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]butyl]amino]methyl]chromen-4-one

C34H36F3N3O2 — CID 90247351

IUPAC6,7-dimethyl-3-[[methyl-[2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]butyl]amino]methyl]chromen-4-one
SMILESCCC(CN(C)Cc1coc2cc(C)c(C)cc2c1=O)N(C)Cc1cn(-c2cccc(C(F)(F)F)c2)c2ccccc12
InChIInChI=1S/C34H36F3N3O2/c1-6-27(20-38(4)17-25-21-42-32-15-23(3)22(2)14-30(32)33(25)41)39(5)18-24-19-40(31-13-8-7-12-29(24)31)28-11-9-10-26(16-28)34(35,36)37/h7-16,19,21,27H,6,17-18,20H2,1-5H3
InChIKeyIMKJYOYQQVGXQK-UHFFFAOYSA-N
MW575.68 g/mol
LogP7.71
Rot. Bonds9

About 6,7-dimethyl-3-[[methyl-[2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]butyl]amino]methyl]chromen-4-one

6,7-dimethyl-3-[[methyl-[2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]butyl]amino]methyl]chromen-4-one (PubChem CID 90247351) has the molecular formula C34H36F3N3O2 and a molecular weight of 575.68 g/mol. Its IUPAC name is 6,7-dimethyl-3-[[methyl-[2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]butyl]amino]methyl]chromen-4-one.

Molecular Properties

Compound Name6,7-dimethyl-3-[[methyl-[2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]butyl]amino]methyl]chromen-4-one
PubChem CID90247351
Molecular FormulaC34H36F3N3O2
Molecular Weight575.68 g/mol
Exact Mass575.28
IUPAC Name6,7-dimethyl-3-[[methyl-[2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]butyl]amino]methyl]chromen-4-one
SMILESCCC(CN(C)Cc1coc2cc(C)c(C)cc2c1=O)N(C)Cc1cn(-c2cccc(C(F)(F)F)c2)c2ccccc12
InChIInChI=1S/C34H36F3N3O2/c1-6-27(20-38(4)17-25-21-42-32-15-23(3)22(2)14-30(32)33(25)41)39(5)18-24-19-40(31-13-8-7-12-29(24)31)28-11-9-10-26(16-28)34(35,36)37/h7-16,19,21,27H,6,17-18,20H2,1-5H3
InChIKeyIMKJYOYQQVGXQK-UHFFFAOYSA-N
XLogP7.71
TPSA41.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.68
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-3-[[methyl-[2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]butyl]amino]methyl]chromen-4-one?
The IUPAC name of 6,7-dimethyl-3-[[methyl-[2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]butyl]amino]methyl]chromen-4-one (CID 90247351) is 6,7-dimethyl-3-[[methyl-[2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]butyl]amino]methyl]chromen-4-one.
What is the SMILES notation for 6,7-dimethyl-3-[[methyl-[2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]butyl]amino]methyl]chromen-4-one?
The canonical SMILES for 6,7-dimethyl-3-[[methyl-[2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]butyl]amino]methyl]chromen-4-one is CCC(CN(C)Cc1coc2cc(C)c(C)cc2c1=O)N(C)Cc1cn(-c2cccc(C(F)(F)F)c2)c2ccccc12.
What is the InChIKey of 6,7-dimethyl-3-[[methyl-[2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]butyl]amino]methyl]chromen-4-one?
The InChIKey is IMKJYOYQQVGXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F3N3O2/c1-6-27(20-38(4)17-25-21-42-32-15-23(3)22(2)14-30(32)33(25)41)39(5)18-24-19-40(31-13-8-7-12-29(24)31)28-11-9-10-26(16-28)34(35,36)37/h7-16,19,21,27H,6,17-18,20H2,1-5H3.
What are the key properties of 6,7-dimethyl-3-[[methyl-[2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]butyl]amino]methyl]chromen-4-one?
6,7-dimethyl-3-[[methyl-[2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]butyl]amino]methyl]chromen-4-one has a molecular weight of 575.68 g/mol, XLogP of 7.71, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-3-[[methyl-[2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]butyl]amino]methyl]chromen-4-one is sourced from PubChem (CID 90247351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).