1-benzyl-3-butyl-2-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-c]pyridine

C25H23F3N2 — CID 135061938

IUPAC1-benzyl-3-butyl-2-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-c]pyridine
SMILESCCCCc1c(-c2cccc(C(F)(F)F)c2)n(Cc2ccccc2)c2cnccc12
InChIInChI=1S/C25H23F3N2/c1-2-3-12-22-21-13-14-29-16-23(21)30(17-18-8-5-4-6-9-18)24(22)19-10-7-11-20(15-19)25(26,27)28/h4-11,13-16H,2-3,12,17H2,1H3
InChIKeyRAYDFMPMTBLQST-UHFFFAOYSA-N
MW408.47 g/mol
LogP7.11
Rot. Bonds6

About 1-benzyl-3-butyl-2-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-c]pyridine

1-benzyl-3-butyl-2-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-c]pyridine (PubChem CID 135061938) has the molecular formula C25H23F3N2 and a molecular weight of 408.47 g/mol. Its IUPAC name is 1-benzyl-3-butyl-2-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-c]pyridine.

Molecular Properties

Compound Name1-benzyl-3-butyl-2-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-c]pyridine
PubChem CID135061938
Molecular FormulaC25H23F3N2
Molecular Weight408.47 g/mol
Exact Mass408.18
IUPAC Name1-benzyl-3-butyl-2-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-c]pyridine
SMILESCCCCc1c(-c2cccc(C(F)(F)F)c2)n(Cc2ccccc2)c2cnccc12
InChIInChI=1S/C25H23F3N2/c1-2-3-12-22-21-13-14-29-16-23(21)30(17-18-8-5-4-6-9-18)24(22)19-10-7-11-20(15-19)25(26,27)28/h4-11,13-16H,2-3,12,17H2,1H3
InChIKeyRAYDFMPMTBLQST-UHFFFAOYSA-N
XLogP7.11
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.47
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-butyl-2-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-c]pyridine?
The IUPAC name of 1-benzyl-3-butyl-2-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-c]pyridine (CID 135061938) is 1-benzyl-3-butyl-2-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-c]pyridine.
What is the SMILES notation for 1-benzyl-3-butyl-2-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-c]pyridine?
The canonical SMILES for 1-benzyl-3-butyl-2-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-c]pyridine is CCCCc1c(-c2cccc(C(F)(F)F)c2)n(Cc2ccccc2)c2cnccc12.
What is the InChIKey of 1-benzyl-3-butyl-2-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-c]pyridine?
The InChIKey is RAYDFMPMTBLQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2/c1-2-3-12-22-21-13-14-29-16-23(21)30(17-18-8-5-4-6-9-18)24(22)19-10-7-11-20(15-19)25(26,27)28/h4-11,13-16H,2-3,12,17H2,1H3.
What are the key properties of 1-benzyl-3-butyl-2-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-c]pyridine?
1-benzyl-3-butyl-2-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-c]pyridine has a molecular weight of 408.47 g/mol, XLogP of 7.11, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-butyl-2-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-c]pyridine is sourced from PubChem (CID 135061938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).