1-[4-[1-[(2,6-difluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydroindole-2-carbonyl]piperazin-1-yl]ethanone

C23H27F2N3O2 — CID 42792424

IUPAC1-[4-[1-[(2,6-difluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydroindole-2-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2c(C)c3c(n2Cc2c(F)cccc2F)CCCC3)CC1
InChIInChI=1S/C23H27F2N3O2/c1-15-17-6-3-4-9-21(17)28(14-18-19(24)7-5-8-20(18)25)22(15)23(30)27-12-10-26(11-13-27)16(2)29/h5,7-8H,3-4,6,9-14H2,1-2H3
InChIKeyDATXIMXXKPPIFK-UHFFFAOYSA-N
MW415.48 g/mol
LogP3.31
Rot. Bonds3

About 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydroindole-2-carbonyl]piperazin-1-yl]ethanone

1-[4-[1-[(2,6-difluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydroindole-2-carbonyl]piperazin-1-yl]ethanone (PubChem CID 42792424) has the molecular formula C23H27F2N3O2 and a molecular weight of 415.48 g/mol. Its IUPAC name is 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydroindole-2-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[1-[(2,6-difluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydroindole-2-carbonyl]piperazin-1-yl]ethanone
PubChem CID42792424
Molecular FormulaC23H27F2N3O2
Molecular Weight415.48 g/mol
Exact Mass415.21
IUPAC Name1-[4-[1-[(2,6-difluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydroindole-2-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2c(C)c3c(n2Cc2c(F)cccc2F)CCCC3)CC1
InChIInChI=1S/C23H27F2N3O2/c1-15-17-6-3-4-9-21(17)28(14-18-19(24)7-5-8-20(18)25)22(15)23(30)27-12-10-26(11-13-27)16(2)29/h5,7-8H,3-4,6,9-14H2,1-2H3
InChIKeyDATXIMXXKPPIFK-UHFFFAOYSA-N
XLogP3.31
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydroindole-2-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydroindole-2-carbonyl]piperazin-1-yl]ethanone (CID 42792424) is 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydroindole-2-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydroindole-2-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydroindole-2-carbonyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2c(C)c3c(n2Cc2c(F)cccc2F)CCCC3)CC1.
What is the InChIKey of 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydroindole-2-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is DATXIMXXKPPIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N3O2/c1-15-17-6-3-4-9-21(17)28(14-18-19(24)7-5-8-20(18)25)22(15)23(30)27-12-10-26(11-13-27)16(2)29/h5,7-8H,3-4,6,9-14H2,1-2H3.
What are the key properties of 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydroindole-2-carbonyl]piperazin-1-yl]ethanone?
1-[4-[1-[(2,6-difluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydroindole-2-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 415.48 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydroindole-2-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 42792424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).