3-[[2-[[1H-indol-3-yl-[3-(trifluoromethyl)phenyl]methyl]-methylamino]ethyl-methylamino]methyl]-6,7-dimethylchromen-4-one

C32H32F3N3O2 — CID 130215723

IUPAC3-[[2-[[1H-indol-3-yl-[3-(trifluoromethyl)phenyl]methyl]-methylamino]ethyl-methylamino]methyl]-6,7-dimethylchromen-4-one
SMILESCc1cc2occ(CN(C)CCN(C)C(c3cccc(C(F)(F)F)c3)c3c[nH]c4ccccc34)c(=O)c2cc1C
InChIInChI=1S/C32H32F3N3O2/c1-20-14-26-29(15-21(20)2)40-19-23(31(26)39)18-37(3)12-13-38(4)30(22-8-7-9-24(16-22)32(33,34)35)27-17-36-28-11-6-5-10-25(27)28/h5-11,14-17,19,30,36H,12-13,18H2,1-4H3
InChIKeyGBCLCVXDYKGOSM-UHFFFAOYSA-N
MW547.62 g/mol
LogP7.06
Rot. Bonds8

About 3-[[2-[[1H-indol-3-yl-[3-(trifluoromethyl)phenyl]methyl]-methylamino]ethyl-methylamino]methyl]-6,7-dimethylchromen-4-one

3-[[2-[[1H-indol-3-yl-[3-(trifluoromethyl)phenyl]methyl]-methylamino]ethyl-methylamino]methyl]-6,7-dimethylchromen-4-one (PubChem CID 130215723) has the molecular formula C32H32F3N3O2 and a molecular weight of 547.62 g/mol. Its IUPAC name is 3-[[2-[[1H-indol-3-yl-[3-(trifluoromethyl)phenyl]methyl]-methylamino]ethyl-methylamino]methyl]-6,7-dimethylchromen-4-one.

Molecular Properties

Compound Name3-[[2-[[1H-indol-3-yl-[3-(trifluoromethyl)phenyl]methyl]-methylamino]ethyl-methylamino]methyl]-6,7-dimethylchromen-4-one
PubChem CID130215723
Molecular FormulaC32H32F3N3O2
Molecular Weight547.62 g/mol
Exact Mass547.24
IUPAC Name3-[[2-[[1H-indol-3-yl-[3-(trifluoromethyl)phenyl]methyl]-methylamino]ethyl-methylamino]methyl]-6,7-dimethylchromen-4-one
SMILESCc1cc2occ(CN(C)CCN(C)C(c3cccc(C(F)(F)F)c3)c3c[nH]c4ccccc34)c(=O)c2cc1C
InChIInChI=1S/C32H32F3N3O2/c1-20-14-26-29(15-21(20)2)40-19-23(31(26)39)18-37(3)12-13-38(4)30(22-8-7-9-24(16-22)32(33,34)35)27-17-36-28-11-6-5-10-25(27)28/h5-11,14-17,19,30,36H,12-13,18H2,1-4H3
InChIKeyGBCLCVXDYKGOSM-UHFFFAOYSA-N
XLogP7.06
TPSA52.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.62
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[1H-indol-3-yl-[3-(trifluoromethyl)phenyl]methyl]-methylamino]ethyl-methylamino]methyl]-6,7-dimethylchromen-4-one?
The IUPAC name of 3-[[2-[[1H-indol-3-yl-[3-(trifluoromethyl)phenyl]methyl]-methylamino]ethyl-methylamino]methyl]-6,7-dimethylchromen-4-one (CID 130215723) is 3-[[2-[[1H-indol-3-yl-[3-(trifluoromethyl)phenyl]methyl]-methylamino]ethyl-methylamino]methyl]-6,7-dimethylchromen-4-one.
What is the SMILES notation for 3-[[2-[[1H-indol-3-yl-[3-(trifluoromethyl)phenyl]methyl]-methylamino]ethyl-methylamino]methyl]-6,7-dimethylchromen-4-one?
The canonical SMILES for 3-[[2-[[1H-indol-3-yl-[3-(trifluoromethyl)phenyl]methyl]-methylamino]ethyl-methylamino]methyl]-6,7-dimethylchromen-4-one is Cc1cc2occ(CN(C)CCN(C)C(c3cccc(C(F)(F)F)c3)c3c[nH]c4ccccc34)c(=O)c2cc1C.
What is the InChIKey of 3-[[2-[[1H-indol-3-yl-[3-(trifluoromethyl)phenyl]methyl]-methylamino]ethyl-methylamino]methyl]-6,7-dimethylchromen-4-one?
The InChIKey is GBCLCVXDYKGOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N3O2/c1-20-14-26-29(15-21(20)2)40-19-23(31(26)39)18-37(3)12-13-38(4)30(22-8-7-9-24(16-22)32(33,34)35)27-17-36-28-11-6-5-10-25(27)28/h5-11,14-17,19,30,36H,12-13,18H2,1-4H3.
What are the key properties of 3-[[2-[[1H-indol-3-yl-[3-(trifluoromethyl)phenyl]methyl]-methylamino]ethyl-methylamino]methyl]-6,7-dimethylchromen-4-one?
3-[[2-[[1H-indol-3-yl-[3-(trifluoromethyl)phenyl]methyl]-methylamino]ethyl-methylamino]methyl]-6,7-dimethylchromen-4-one has a molecular weight of 547.62 g/mol, XLogP of 7.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[1H-indol-3-yl-[3-(trifluoromethyl)phenyl]methyl]-methylamino]ethyl-methylamino]methyl]-6,7-dimethylchromen-4-one is sourced from PubChem (CID 130215723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).