3-(3,4-dimethylphenyl)-N-ethyl-N-[2-(5-fluoro-7H-indol-3-yl)ethyl]pyrazine-2-carboxamide

C25H25FN4O — CID 67231840

IUPAC3-(3,4-dimethylphenyl)-N-ethyl-N-[2-(5-fluoro-7H-indol-3-yl)ethyl]pyrazine-2-carboxamide
SMILESCCN(CCC1=CN=C2CC=C(F)C=C12)C(=O)c1nccnc1-c1ccc(C)c(C)c1
InChIInChI=1S/C25H25FN4O/c1-4-30(12-9-19-15-29-22-8-7-20(26)14-21(19)22)25(31)24-23(27-10-11-28-24)18-6-5-16(2)17(3)13-18/h5-7,10-11,13-15H,4,8-9,12H2,1-3H3
InChIKeyMSRPVXBNRNCLQU-UHFFFAOYSA-N
MW416.50 g/mol
LogP5.13
Rot. Bonds6

About 3-(3,4-dimethylphenyl)-N-ethyl-N-[2-(5-fluoro-7H-indol-3-yl)ethyl]pyrazine-2-carboxamide

3-(3,4-dimethylphenyl)-N-ethyl-N-[2-(5-fluoro-7H-indol-3-yl)ethyl]pyrazine-2-carboxamide (PubChem CID 67231840) has the molecular formula C25H25FN4O and a molecular weight of 416.50 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-N-ethyl-N-[2-(5-fluoro-7H-indol-3-yl)ethyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-N-ethyl-N-[2-(5-fluoro-7H-indol-3-yl)ethyl]pyrazine-2-carboxamide
PubChem CID67231840
Molecular FormulaC25H25FN4O
Molecular Weight416.50 g/mol
Exact Mass416.20
IUPAC Name3-(3,4-dimethylphenyl)-N-ethyl-N-[2-(5-fluoro-7H-indol-3-yl)ethyl]pyrazine-2-carboxamide
SMILESCCN(CCC1=CN=C2CC=C(F)C=C12)C(=O)c1nccnc1-c1ccc(C)c(C)c1
InChIInChI=1S/C25H25FN4O/c1-4-30(12-9-19-15-29-22-8-7-20(26)14-21(19)22)25(31)24-23(27-10-11-28-24)18-6-5-16(2)17(3)13-18/h5-7,10-11,13-15H,4,8-9,12H2,1-3H3
InChIKeyMSRPVXBNRNCLQU-UHFFFAOYSA-N
XLogP5.13
TPSA58.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.50
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-N-ethyl-N-[2-(5-fluoro-7H-indol-3-yl)ethyl]pyrazine-2-carboxamide?
The IUPAC name of 3-(3,4-dimethylphenyl)-N-ethyl-N-[2-(5-fluoro-7H-indol-3-yl)ethyl]pyrazine-2-carboxamide (CID 67231840) is 3-(3,4-dimethylphenyl)-N-ethyl-N-[2-(5-fluoro-7H-indol-3-yl)ethyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-N-ethyl-N-[2-(5-fluoro-7H-indol-3-yl)ethyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-(3,4-dimethylphenyl)-N-ethyl-N-[2-(5-fluoro-7H-indol-3-yl)ethyl]pyrazine-2-carboxamide is CCN(CCC1=CN=C2CC=C(F)C=C12)C(=O)c1nccnc1-c1ccc(C)c(C)c1.
What is the InChIKey of 3-(3,4-dimethylphenyl)-N-ethyl-N-[2-(5-fluoro-7H-indol-3-yl)ethyl]pyrazine-2-carboxamide?
The InChIKey is MSRPVXBNRNCLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O/c1-4-30(12-9-19-15-29-22-8-7-20(26)14-21(19)22)25(31)24-23(27-10-11-28-24)18-6-5-16(2)17(3)13-18/h5-7,10-11,13-15H,4,8-9,12H2,1-3H3.
What are the key properties of 3-(3,4-dimethylphenyl)-N-ethyl-N-[2-(5-fluoro-7H-indol-3-yl)ethyl]pyrazine-2-carboxamide?
3-(3,4-dimethylphenyl)-N-ethyl-N-[2-(5-fluoro-7H-indol-3-yl)ethyl]pyrazine-2-carboxamide has a molecular weight of 416.50 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-N-ethyl-N-[2-(5-fluoro-7H-indol-3-yl)ethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 67231840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).