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

C32H32F3N3O2 — CID 91573936

IUPAC6,7-dimethyl-3-[[1-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]propan-2-ylamino]methyl]chromen-4-one
SMILESCc1cc2occ(CNC(C)CN(C)Cc3cn(-c4cccc(C(F)(F)F)c4)c4ccccc34)c(=O)c2cc1C
InChIInChI=1S/C32H32F3N3O2/c1-20-12-28-30(13-21(20)2)40-19-23(31(28)39)15-36-22(3)16-37(4)17-24-18-38(29-11-6-5-10-27(24)29)26-9-7-8-25(14-26)32(33,34)35/h5-14,18-19,22,36H,15-17H2,1-4H3
InChIKeyDXEPUBPIFFBYRF-UHFFFAOYSA-N
MW547.62 g/mol
LogP6.98
Rot. Bonds8

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

6,7-dimethyl-3-[[1-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]propan-2-ylamino]methyl]chromen-4-one (PubChem CID 91573936) has the molecular formula C32H32F3N3O2 and a molecular weight of 547.62 g/mol. Its IUPAC name is 6,7-dimethyl-3-[[1-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]propan-2-ylamino]methyl]chromen-4-one.

Molecular Properties

Compound Name6,7-dimethyl-3-[[1-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]propan-2-ylamino]methyl]chromen-4-one
PubChem CID91573936
Molecular FormulaC32H32F3N3O2
Molecular Weight547.62 g/mol
Exact Mass547.24
IUPAC Name6,7-dimethyl-3-[[1-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]propan-2-ylamino]methyl]chromen-4-one
SMILESCc1cc2occ(CNC(C)CN(C)Cc3cn(-c4cccc(C(F)(F)F)c4)c4ccccc34)c(=O)c2cc1C
InChIInChI=1S/C32H32F3N3O2/c1-20-12-28-30(13-21(20)2)40-19-23(31(28)39)15-36-22(3)16-37(4)17-24-18-38(29-11-6-5-10-27(24)29)26-9-7-8-25(14-26)32(33,34)35/h5-14,18-19,22,36H,15-17H2,1-4H3
InChIKeyDXEPUBPIFFBYRF-UHFFFAOYSA-N
XLogP6.98
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.62
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

Jwh 081
CID 10547208
Methanone, (2-methoxy-1-naphthalenyl)(1-pentyl-1H-indol-3-yl)-
CID 11268746
Jwh-166
CID 11372171
6,7-Dimethyl-3-((methyl-(2-(methyl-((1-(3-(trifluoromethyl)phenyl)indol-3-yl)methyl)amino)ethyl)amino)methyl)chromen-4-one
CID 5327044
(1-(2-Morpholin-4-ylethyl)indol-3-yl)-4-methoxynaphthalen-1-ylmethanone
CID 10319620
TNF-alpha Inhibitor
CID 16079006
(4-Methoxynaphthalen-1-yl)-(1-propylindol-3-yl)methanone
CID 10831231
(2-Methoxynaphthalen-1-yl)-(1-propylindol-3-yl)methanone
CID 11152088
(6-Methoxynaphthalen-1-yl)-(1-propylindol-3-yl)methanone
CID 11313905
8-{[3-(2-Methoxy-phenyl)-propyl]-propyl-amino}-6,7,8,9-tetrahydro-3H-benzo[e]indole-1-carbaldehyde
CID 10069802
(4-Methoxy-naphthalen-1-yl)-[1-(1-methyl-piperidin-2-ylmethyl)-1H-indol-3-yl]-methanone
CID 11690129
(5-fluoro-2-methoxyphenyl)[1-(1H-indol-3-ylmethyl)-3-piperidinyl]methanone
CID 16191115

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-3-[[1-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]propan-2-ylamino]methyl]chromen-4-one?
The IUPAC name of 6,7-dimethyl-3-[[1-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]propan-2-ylamino]methyl]chromen-4-one (CID 91573936) is 6,7-dimethyl-3-[[1-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]propan-2-ylamino]methyl]chromen-4-one.
What is the SMILES notation for 6,7-dimethyl-3-[[1-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]propan-2-ylamino]methyl]chromen-4-one?
The canonical SMILES for 6,7-dimethyl-3-[[1-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]propan-2-ylamino]methyl]chromen-4-one is Cc1cc2occ(CNC(C)CN(C)Cc3cn(-c4cccc(C(F)(F)F)c4)c4ccccc34)c(=O)c2cc1C.
What is the InChIKey of 6,7-dimethyl-3-[[1-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]propan-2-ylamino]methyl]chromen-4-one?
The InChIKey is DXEPUBPIFFBYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N3O2/c1-20-12-28-30(13-21(20)2)40-19-23(31(28)39)15-36-22(3)16-37(4)17-24-18-38(29-11-6-5-10-27(24)29)26-9-7-8-25(14-26)32(33,34)35/h5-14,18-19,22,36H,15-17H2,1-4H3.
What are the key properties of 6,7-dimethyl-3-[[1-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]propan-2-ylamino]methyl]chromen-4-one?
6,7-dimethyl-3-[[1-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]propan-2-ylamino]methyl]chromen-4-one has a molecular weight of 547.62 g/mol, XLogP of 6.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-3-[[1-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]propan-2-ylamino]methyl]chromen-4-one is sourced from PubChem (CID 91573936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).