6,7-dimethyl-3-[4-[1-[3-(trifluoromethyl)phenyl]indole-3-carbonyl]piperazine-1-carbonyl]chromen-4-one

C32H26F3N3O4 — CID 127039090

IUPAC6,7-dimethyl-3-[4-[1-[3-(trifluoromethyl)phenyl]indole-3-carbonyl]piperazine-1-carbonyl]chromen-4-one
SMILESCc1cc2occ(C(=O)N3CCN(C(=O)c4cn(-c5cccc(C(F)(F)F)c5)c5ccccc45)CC3)c(=O)c2cc1C
InChIInChI=1S/C32H26F3N3O4/c1-19-14-24-28(15-20(19)2)42-18-26(29(24)39)31(41)37-12-10-36(11-13-37)30(40)25-17-38(27-9-4-3-8-23(25)27)22-7-5-6-21(16-22)32(33,34)35/h3-9,14-18H,10-13H2,1-2H3
InChIKeyQXYVOSVLAIWCDQ-UHFFFAOYSA-N
MW573.57 g/mol
LogP5.97
Rot. Bonds3

About 6,7-dimethyl-3-[4-[1-[3-(trifluoromethyl)phenyl]indole-3-carbonyl]piperazine-1-carbonyl]chromen-4-one

6,7-dimethyl-3-[4-[1-[3-(trifluoromethyl)phenyl]indole-3-carbonyl]piperazine-1-carbonyl]chromen-4-one (PubChem CID 127039090) has the molecular formula C32H26F3N3O4 and a molecular weight of 573.57 g/mol. Its IUPAC name is 6,7-dimethyl-3-[4-[1-[3-(trifluoromethyl)phenyl]indole-3-carbonyl]piperazine-1-carbonyl]chromen-4-one.

Molecular Properties

Compound Name6,7-dimethyl-3-[4-[1-[3-(trifluoromethyl)phenyl]indole-3-carbonyl]piperazine-1-carbonyl]chromen-4-one
PubChem CID127039090
Molecular FormulaC32H26F3N3O4
Molecular Weight573.57 g/mol
Exact Mass573.19
IUPAC Name6,7-dimethyl-3-[4-[1-[3-(trifluoromethyl)phenyl]indole-3-carbonyl]piperazine-1-carbonyl]chromen-4-one
SMILESCc1cc2occ(C(=O)N3CCN(C(=O)c4cn(-c5cccc(C(F)(F)F)c5)c5ccccc45)CC3)c(=O)c2cc1C
InChIInChI=1S/C32H26F3N3O4/c1-19-14-24-28(15-20(19)2)42-18-26(29(24)39)31(41)37-12-10-36(11-13-37)30(40)25-17-38(27-9-4-3-8-23(25)27)22-7-5-6-21(16-22)32(33,34)35/h3-9,14-18H,10-13H2,1-2H3
InChIKeyQXYVOSVLAIWCDQ-UHFFFAOYSA-N
XLogP5.97
TPSA75.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.57
LogP ≤ 55.97
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-[4-[1-[3-(trifluoromethyl)phenyl]indole-3-carbonyl]piperazine-1-carbonyl]chromen-4-one?
The IUPAC name of 6,7-dimethyl-3-[4-[1-[3-(trifluoromethyl)phenyl]indole-3-carbonyl]piperazine-1-carbonyl]chromen-4-one (CID 127039090) is 6,7-dimethyl-3-[4-[1-[3-(trifluoromethyl)phenyl]indole-3-carbonyl]piperazine-1-carbonyl]chromen-4-one.
What is the SMILES notation for 6,7-dimethyl-3-[4-[1-[3-(trifluoromethyl)phenyl]indole-3-carbonyl]piperazine-1-carbonyl]chromen-4-one?
The canonical SMILES for 6,7-dimethyl-3-[4-[1-[3-(trifluoromethyl)phenyl]indole-3-carbonyl]piperazine-1-carbonyl]chromen-4-one is Cc1cc2occ(C(=O)N3CCN(C(=O)c4cn(-c5cccc(C(F)(F)F)c5)c5ccccc45)CC3)c(=O)c2cc1C.
What is the InChIKey of 6,7-dimethyl-3-[4-[1-[3-(trifluoromethyl)phenyl]indole-3-carbonyl]piperazine-1-carbonyl]chromen-4-one?
The InChIKey is QXYVOSVLAIWCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F3N3O4/c1-19-14-24-28(15-20(19)2)42-18-26(29(24)39)31(41)37-12-10-36(11-13-37)30(40)25-17-38(27-9-4-3-8-23(25)27)22-7-5-6-21(16-22)32(33,34)35/h3-9,14-18H,10-13H2,1-2H3.
What are the key properties of 6,7-dimethyl-3-[4-[1-[3-(trifluoromethyl)phenyl]indole-3-carbonyl]piperazine-1-carbonyl]chromen-4-one?
6,7-dimethyl-3-[4-[1-[3-(trifluoromethyl)phenyl]indole-3-carbonyl]piperazine-1-carbonyl]chromen-4-one has a molecular weight of 573.57 g/mol, XLogP of 5.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-3-[4-[1-[3-(trifluoromethyl)phenyl]indole-3-carbonyl]piperazine-1-carbonyl]chromen-4-one is sourced from PubChem (CID 127039090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).