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

C32H32F3N3O2 — CID 89407704

IUPAC6,7-dimethyl-3-[[1-[1-[1-[3-(trifluoromethyl)phenyl]indol-3-yl]ethylamino]propan-2-ylamino]methyl]chromen-4-one
SMILESCc1cc2occ(CNC(C)CNC(C)c3cn(-c4cccc(C(F)(F)F)c4)c4ccccc34)c(=O)c2cc1C
InChIInChI=1S/C32H32F3N3O2/c1-19-12-27-30(13-20(19)2)40-18-23(31(27)39)16-36-21(3)15-37-22(4)28-17-38(29-11-6-5-10-26(28)29)25-9-7-8-24(14-25)32(33,34)35/h5-14,17-18,21-22,36-37H,15-16H2,1-4H3
InChIKeyOIMMWTPPSOYSMM-UHFFFAOYSA-N
MW547.62 g/mol
LogP7.20
Rot. Bonds8

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

6,7-dimethyl-3-[[1-[1-[1-[3-(trifluoromethyl)phenyl]indol-3-yl]ethylamino]propan-2-ylamino]methyl]chromen-4-one (PubChem CID 89407704) has the molecular formula C32H32F3N3O2 and a molecular weight of 547.62 g/mol. Its IUPAC name is 6,7-dimethyl-3-[[1-[1-[1-[3-(trifluoromethyl)phenyl]indol-3-yl]ethylamino]propan-2-ylamino]methyl]chromen-4-one.

Molecular Properties

Compound Name6,7-dimethyl-3-[[1-[1-[1-[3-(trifluoromethyl)phenyl]indol-3-yl]ethylamino]propan-2-ylamino]methyl]chromen-4-one
PubChem CID89407704
Molecular FormulaC32H32F3N3O2
Molecular Weight547.62 g/mol
Exact Mass547.24
IUPAC Name6,7-dimethyl-3-[[1-[1-[1-[3-(trifluoromethyl)phenyl]indol-3-yl]ethylamino]propan-2-ylamino]methyl]chromen-4-one
SMILESCc1cc2occ(CNC(C)CNC(C)c3cn(-c4cccc(C(F)(F)F)c4)c4ccccc34)c(=O)c2cc1C
InChIInChI=1S/C32H32F3N3O2/c1-19-12-27-30(13-20(19)2)40-18-23(31(27)39)16-36-21(3)15-37-22(4)28-17-38(29-11-6-5-10-26(28)29)25-9-7-8-24(14-25)32(33,34)35/h5-14,17-18,21-22,36-37H,15-16H2,1-4H3
InChIKeyOIMMWTPPSOYSMM-UHFFFAOYSA-N
XLogP7.20
TPSA59.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.62
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-3-[[1-[1-[1-[3-(trifluoromethyl)phenyl]indol-3-yl]ethylamino]propan-2-ylamino]methyl]chromen-4-one?
The IUPAC name of 6,7-dimethyl-3-[[1-[1-[1-[3-(trifluoromethyl)phenyl]indol-3-yl]ethylamino]propan-2-ylamino]methyl]chromen-4-one (CID 89407704) is 6,7-dimethyl-3-[[1-[1-[1-[3-(trifluoromethyl)phenyl]indol-3-yl]ethylamino]propan-2-ylamino]methyl]chromen-4-one.
What is the SMILES notation for 6,7-dimethyl-3-[[1-[1-[1-[3-(trifluoromethyl)phenyl]indol-3-yl]ethylamino]propan-2-ylamino]methyl]chromen-4-one?
The canonical SMILES for 6,7-dimethyl-3-[[1-[1-[1-[3-(trifluoromethyl)phenyl]indol-3-yl]ethylamino]propan-2-ylamino]methyl]chromen-4-one is Cc1cc2occ(CNC(C)CNC(C)c3cn(-c4cccc(C(F)(F)F)c4)c4ccccc34)c(=O)c2cc1C.
What is the InChIKey of 6,7-dimethyl-3-[[1-[1-[1-[3-(trifluoromethyl)phenyl]indol-3-yl]ethylamino]propan-2-ylamino]methyl]chromen-4-one?
The InChIKey is OIMMWTPPSOYSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N3O2/c1-19-12-27-30(13-20(19)2)40-18-23(31(27)39)16-36-21(3)15-37-22(4)28-17-38(29-11-6-5-10-26(28)29)25-9-7-8-24(14-25)32(33,34)35/h5-14,17-18,21-22,36-37H,15-16H2,1-4H3.
What are the key properties of 6,7-dimethyl-3-[[1-[1-[1-[3-(trifluoromethyl)phenyl]indol-3-yl]ethylamino]propan-2-ylamino]methyl]chromen-4-one?
6,7-dimethyl-3-[[1-[1-[1-[3-(trifluoromethyl)phenyl]indol-3-yl]ethylamino]propan-2-ylamino]methyl]chromen-4-one has a molecular weight of 547.62 g/mol, XLogP of 7.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-3-[[1-[1-[1-[3-(trifluoromethyl)phenyl]indol-3-yl]ethylamino]propan-2-ylamino]methyl]chromen-4-one is sourced from PubChem (CID 89407704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).