3,4-dimethoxy-N-[2-[3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]indol-1-yl]ethyl]benzamide

C27H25F3N2O3S — CID 4152536

IUPAC3,4-dimethoxy-N-[2-[3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]indol-1-yl]ethyl]benzamide
SMILESCOc1ccc(C(=O)NCCn2cc(SCc3ccc(C(F)(F)F)cc3)c3ccccc32)cc1OC
InChIInChI=1S/C27H25F3N2O3S/c1-34-23-12-9-19(15-24(23)35-2)26(33)31-13-14-32-16-25(21-5-3-4-6-22(21)32)36-17-18-7-10-20(11-8-18)27(28,29)30/h3-12,15-16H,13-14,17H2,1-2H3,(H,31,33)
InChIKeyFSLMGZZVBGWWIO-UHFFFAOYSA-N
MW514.57 g/mol
LogP6.40
Rot. Bonds9

About 3,4-dimethoxy-N-[2-[3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]indol-1-yl]ethyl]benzamide

3,4-dimethoxy-N-[2-[3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]indol-1-yl]ethyl]benzamide (PubChem CID 4152536) has the molecular formula C27H25F3N2O3S and a molecular weight of 514.57 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[2-[3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]indol-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[2-[3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]indol-1-yl]ethyl]benzamide
PubChem CID4152536
Molecular FormulaC27H25F3N2O3S
Molecular Weight514.57 g/mol
Exact Mass514.15
IUPAC Name3,4-dimethoxy-N-[2-[3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]indol-1-yl]ethyl]benzamide
SMILESCOc1ccc(C(=O)NCCn2cc(SCc3ccc(C(F)(F)F)cc3)c3ccccc32)cc1OC
InChIInChI=1S/C27H25F3N2O3S/c1-34-23-12-9-19(15-24(23)35-2)26(33)31-13-14-32-16-25(21-5-3-4-6-22(21)32)36-17-18-7-10-20(11-8-18)27(28,29)30/h3-12,15-16H,13-14,17H2,1-2H3,(H,31,33)
InChIKeyFSLMGZZVBGWWIO-UHFFFAOYSA-N
XLogP6.40
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.57
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[2-[3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]indol-1-yl]ethyl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[2-[3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]indol-1-yl]ethyl]benzamide (CID 4152536) is 3,4-dimethoxy-N-[2-[3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]indol-1-yl]ethyl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[2-[3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]indol-1-yl]ethyl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[2-[3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]indol-1-yl]ethyl]benzamide is COc1ccc(C(=O)NCCn2cc(SCc3ccc(C(F)(F)F)cc3)c3ccccc32)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[2-[3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]indol-1-yl]ethyl]benzamide?
The InChIKey is FSLMGZZVBGWWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O3S/c1-34-23-12-9-19(15-24(23)35-2)26(33)31-13-14-32-16-25(21-5-3-4-6-22(21)32)36-17-18-7-10-20(11-8-18)27(28,29)30/h3-12,15-16H,13-14,17H2,1-2H3,(H,31,33).
What are the key properties of 3,4-dimethoxy-N-[2-[3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]indol-1-yl]ethyl]benzamide?
3,4-dimethoxy-N-[2-[3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]indol-1-yl]ethyl]benzamide has a molecular weight of 514.57 g/mol, XLogP of 6.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[2-[3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]indol-1-yl]ethyl]benzamide is sourced from PubChem (CID 4152536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).